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PUBCHEM-ZINC04203768

 MMsINC code: MMs03099780
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-/m1/s1

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Potential Energy
Epot(MMFF94)=23.5885 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: 0.360787  Sterimol/B1: 3.1039  Sterimol/B2: 3.87143  Sterimol/B3: 3.90676
  Sterimol/B4: 4.35601  Sterimol/L: 9.39055 
 
 Surface and Volume Properties
  Accessible surface: 339.517  Positive charged surface: 265.344  Negative charged surface: 74.1737  Volume: 168.125
  Hydrophobic surface: 233.62  Hydrophilic surface: 105.897
 
 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.