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PUBCHEM-ZINC00340837

 MMsINC code: MMs02659190
Type: Neutral
Formula: C10H9NO
SMILES:   OCc1c2c(nccc2)ccc1
InChI:   InChI=1/C10H9NO/c12-7-8-3-1-5-10-9(8)4-2-6-11-10/h1-6,12H,7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.188 g/mol  logS: -1.74444  SlogP: 1.9935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159158  Sterimol/B1: 2.37418  Sterimol/B2: 2.37594  Sterimol/B3: 2.4516
  Sterimol/B4: 6.21566  Sterimol/L: 10.8426 
 
 Surface and Volume Properties
  Accessible surface: 343.161  Positive charged surface: 217.671  Negative charged surface: 119.955  Volume: 159.25
  Hydrophobic surface: 267.906  Hydrophilic surface: 75.255
 
 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.