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BACHEM-ZINC04899688

 MMsINC code: MMs00485205
Type: Neutral
Formula: C9H15NO2
SMILES:   OC(=O)C1NC2C(C1)CCCC2
InChI:   InChI=1/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=27.3675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.224 g/mol  logS: -1.04963  SlogP: 0.9917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172126  Sterimol/B1: 2.82723  Sterimol/B2: 3.12715  Sterimol/B3: 3.70461
  Sterimol/B4: 4.76325  Sterimol/L: 11.0895 
 
 Surface and Volume Properties
  Accessible surface: 354.354  Positive charged surface: 264.642  Negative charged surface: 89.7121  Volume: 169
  Hydrophobic surface: 244.936  Hydrophilic surface: 109.418
 
 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.