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ASINEX-ZINC00226049

 MMsINC code: MMs00094328
Type: Neutral
Formula: C12H19NO2
SMILES:   OC(=O)C(N)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C12H19NO2/c13-10(11(14)15)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-10H,1-6,13H2,(H,14,15)/t7-,8+,9-,10-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=56.2128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.289 g/mol  logS: -2.99546  SlogP: 1.6147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.387751  Sterimol/B1: 2.84722  Sterimol/B2: 3.2378  Sterimol/B3: 4.62147
  Sterimol/B4: 4.93851  Sterimol/L: 9.85418 
 
 Surface and Volume Properties
  Accessible surface: 377.238  Positive charged surface: 286.167  Negative charged surface: 91.0706  Volume: 204.125
  Hydrophobic surface: 252.868  Hydrophilic surface: 124.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.