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CHEMBRIDGE-ZINC05010299

 MMsINC code: MMs00826056
Type: Neutral
Formula: C11H15NO2
SMILES:   O=C1C2CC3CC1(CC(C2)C3)C(=O)N
InChI:   InChI=1/C11H15NO2/c12-10(14)11-4-6-1-7(5-11)3-8(2-6)9(11)13/h6-8H,1-5H2,(H2,12,14)/t6-,7+,8-,11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.246 g/mol  logS: -2.13635  SlogP: 0.8671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.420297  Sterimol/B1: 2.4003  Sterimol/B2: 3.19853  Sterimol/B3: 4.56596
  Sterimol/B4: 5.06612  Sterimol/L: 9.8738 
 
 Surface and Volume Properties
  Accessible surface: 354.771  Positive charged surface: 252.094  Negative charged surface: 102.677  Volume: 182
  Hydrophobic surface: 235.978  Hydrophilic surface: 118.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.