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PUBCHEM-ZINC05134721

 MMsINC code: MMs03209698
Type: Neutral
Formula: C9H15NO2
SMILES:   OC(=O)C1(N)C2CC(CC1)CC2
InChI:   InChI=1/C9H15NO2/c10-9(8(11)12)4-3-6-1-2-7(9)5-6/h6-7H,1-5,10H2,(H,11,12)/t6-,7-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=64.9186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.224 g/mol  logS: -1.36383  SlogP: 0.9786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.468897  Sterimol/B1: 3.50362  Sterimol/B2: 3.67995  Sterimol/B3: 3.73094
  Sterimol/B4: 3.82259  Sterimol/L: 9.66122 
 
 Surface and Volume Properties
  Accessible surface: 337.676  Positive charged surface: 245.264  Negative charged surface: 92.4119  Volume: 166.125
  Hydrophobic surface: 217.137  Hydrophilic surface: 120.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.