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KEYORGANICS-ZINC00167629

 MMsINC code: MMs02092793
Type: Neutral
Formula: C10H9NO2
SMILES:   o1nc(cc1CO)-c1ccccc1
InChI:   InChI=1/C10H9NO2/c12-7-9-6-10(11-13-9)8-4-2-1-3-5-8/h1-6,12H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.187 g/mol  logS: -2.35035  SlogP: 2.1003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178962  Sterimol/B1: 2.35648  Sterimol/B2: 2.77329  Sterimol/B3: 3.53846
  Sterimol/B4: 4.12791  Sterimol/L: 13.038 
 
 Surface and Volume Properties
  Accessible surface: 378.9  Positive charged surface: 203.974  Negative charged surface: 174.926  Volume: 169.375
  Hydrophobic surface: 282.969  Hydrophilic surface: 95.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.