Mrv1652303102016542D          

 16 17  0  0  0  0            999 V2000
    1.8056    0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -0.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431   -2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431   -0.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -2.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556   -2.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806    0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956    0.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889    0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957   -0.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564    0.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096121

> <DATABASE_NAME>
bmdb

> <SMILES>
COC1=C(O)C=CC(CC2CCC(=O)O2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O4/c1-15-11-7-8(2-4-10(11)13)6-9-3-5-12(14)16-9/h2,4,7,9,13H,3,5-6H2,1H3

> <INCHI_KEY>
GCIFEQYZDROELP-UHFFFAOYSA-N

> <FORMULA>
C12H14O4

> <MOLECULAR_WEIGHT>
222.2372

> <EXACT_MASS>
222.089208936

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.76829354886457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.7612161106666666

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.943931319237853

> <JCHEM_PKA_STRONGEST_BASIC>
-4.889146538856179

> <JCHEM_POLAR_SURFACE_AREA>
55.76

> <JCHEM_REFRACTIVITY>
57.790000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096121

> <GENERIC_NAME>
5'-(3'-Methoxy-4'-hydroxyphenyl)-gamma-valerolactone

$$$$