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MAYBRIDGE-ZINC02599099

 MMsINC code: MMs02159843
Type: Neutral
Formula: C10H8O3
SMILES:   o1cc(c2c1cccc2)CC(O)=O
InChI:   InChI=1/C10H8O3/c11-10(12)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6H,5H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.171 g/mol  logS: -2.86108  SlogP: 2.05987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781658  Sterimol/B1: 2.50094  Sterimol/B2: 2.78067  Sterimol/B3: 3.47225
  Sterimol/B4: 5.80893  Sterimol/L: 11.4065 
 
 Surface and Volume Properties
  Accessible surface: 359.837  Positive charged surface: 195.645  Negative charged surface: 160.582  Volume: 163.375
  Hydrophobic surface: 254.83  Hydrophilic surface: 105.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02159844
MAYBRIDGE-ZINC02599099