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PUBCHEM-ZINC04203765

 MMsINC code: MMs03099777
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)=24.4458 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: 0.388311  Sterimol/B1: 2.89117  Sterimol/B2: 3.53179  Sterimol/B3: 4.01312
  Sterimol/B4: 4.70807  Sterimol/L: 9.68621 
 
 Surface and Volume Properties
  Accessible surface: 337.857  Positive charged surface: 263.581  Negative charged surface: 74.276  Volume: 168
  Hydrophobic surface: 232.149  Hydrophilic surface: 105.708
 
 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.