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PUBCHEM-ZINC05141611

 MMsINC code: MMs03213251
Type: Neutral
Formula: C10H13NO
SMILES:   OC1CC(Nc2c1cccc2)C
InChI:   InChI=1/C10H13NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h2-5,7,10-12H,6H2,1H3/t7-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.22 g/mol  logS: -1.63018  SlogP: 2.0196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603972  Sterimol/B1: 2.8251  Sterimol/B2: 3.00827  Sterimol/B3: 3.58701
  Sterimol/B4: 5.23029  Sterimol/L: 11.1827 
 
 Surface and Volume Properties
  Accessible surface: 359.575  Positive charged surface: 237.751  Negative charged surface: 121.824  Volume: 169.375
  Hydrophobic surface: 277.9  Hydrophilic surface: 81.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.