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PUBCHEM-ZINC04203766

 MMsINC code: MMs03099778
Type: Neutral
Formula: C9H15NO2
SMILES:   OC(=O)C12C(CCCC1)CNC2
InChI:   InChI=1/C9H15NO2/c11-8(12)9-4-2-1-3-7(9)5-10-6-9/h7,10H,1-6H2,(H,11,12)/t7-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.224 g/mol  logS: -0.79235  SlogP: 0.8508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.437647  Sterimol/B1: 3.01482  Sterimol/B2: 3.20736  Sterimol/B3: 4.48719
  Sterimol/B4: 4.73584  Sterimol/L: 9.18613 
 
 Surface and Volume Properties
  Accessible surface: 338.405  Positive charged surface: 270.768  Negative charged surface: 67.6369  Volume: 164.5
  Hydrophobic surface: 242.833  Hydrophilic surface: 95.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.