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PUBCHEM-ZINC00901799

 MMsINC code: MMs02742304
Type: Neutral
Formula: C8H8O3
SMILES:   Oc1ccc(cc1)C(=O)CO
InChI:   InChI=1/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.149 g/mol  logS: -1.1253  SlogP: 0.5672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179649  Sterimol/B1: 2.31845  Sterimol/B2: 2.43041  Sterimol/B3: 2.52323
  Sterimol/B4: 5.19625  Sterimol/L: 11.5799 
 
 Surface and Volume Properties
  Accessible surface: 331.503  Positive charged surface: 198.209  Negative charged surface: 133.293  Volume: 141.125
  Hydrophobic surface: 190.184  Hydrophilic surface: 141.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.