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KEYORGANICS-ZINC04042207

 MMsINC code: MMs02118289
Type: Neutral
Formula: C10H8O3
SMILES:   o1c2c(cc1)c(ccc2)CC(O)=O
InChI:   InChI=1/C10H8O3/c11-10(12)6-7-2-1-3-9-8(7)4-5-13-9/h1-5H,6H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5569 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: 0.104314  Sterimol/B1: 2.51147  Sterimol/B2: 2.9931  Sterimol/B3: 3.2137
  Sterimol/B4: 7.07485  Sterimol/L: 10.46 
 
 Surface and Volume Properties
  Accessible surface: 350.518  Positive charged surface: 188.036  Negative charged surface: 159.146  Volume: 162.25
  Hydrophobic surface: 248.227  Hydrophilic surface: 102.291
 
 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


MMs02118290
KEYORGANICS-ZINC04042207