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PUBCHEM-ZINC02003357

 MMsINC code: MMs02844860
Type: Neutral
Formula: C8H8O3
SMILES:   Oc1ccc(cc1CO)C=O
InChI:   InChI=1/C8H8O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-4,10-11H,5H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.149 g/mol  logS: -0.80006  SlogP: 0.9634  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0259264  Sterimol/B1: 2.33597  Sterimol/B2: 2.41199  Sterimol/B3: 3.42072
  Sterimol/B4: 4.86489  Sterimol/L: 9.95246 
 
 Surface and Volume Properties
  Accessible surface: 327.365  Positive charged surface: 210.396  Negative charged surface: 116.969  Volume: 141
  Hydrophobic surface: 168.051  Hydrophilic surface: 159.314
 
 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.