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PUBCHEM-ZINC06092332

 MMsINC code: MMs03538438
Type: Neutral
Formula: C8H8O3
SMILES:   OC(=O)c1cc(ccc1)CO
InChI:   InChI=1/C8H8O3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9H,5H2,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.149 g/mol  logS: -1.1253  SlogP: 1.1435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347581  Sterimol/B1: 2.3605  Sterimol/B2: 2.55913  Sterimol/B3: 2.76946
  Sterimol/B4: 5.97537  Sterimol/L: 10.9489 
 
 Surface and Volume Properties
  Accessible surface: 336.363  Positive charged surface: 200.817  Negative charged surface: 135.546  Volume: 142.875
  Hydrophobic surface: 174.976  Hydrophilic surface: 161.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03538439
PUBCHEM-ZINC06092332