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NCID-ZINC00395594

 MMsINC code: MMs02215441
Type: Neutral
Formula: C7H8O3
SMILES:   O1C=CC(=O)C(O)=C1CC
InChI:   InChI=1/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.138 g/mol  logS: -1.13895  SlogP: 1.279  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100682  Sterimol/B1: 2.19807  Sterimol/B2: 3.49304  Sterimol/B3: 3.69413
  Sterimol/B4: 4.50799  Sterimol/L: 10.0369 
 
 Surface and Volume Properties
  Accessible surface: 311.283  Positive charged surface: 178.073  Negative charged surface: 133.21  Volume: 130.125
  Hydrophobic surface: 206.119  Hydrophilic surface: 105.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.