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CHEMBLOCK-ZINC03647977

 MMsINC code: MMs00539362
Type: Neutral
Formula: C12H19NO2
SMILES:   OC(=O)C12CC3(CC(C1)CC(C3)C2)CN
InChI:   InChI=1/C12H19NO2/c13-7-11-2-8-1-9(3-11)5-12(4-8,6-11)10(14)15/h8-9H,1-7,13H2,(H,14,15)/t8-,9+,11+,12-

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Potential Energy
Epot(MMFF94)=36.4142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.289 g/mol  logS: -1.60982  SlogP: 1.6163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.319511  Sterimol/B1: 2.12686  Sterimol/B2: 3.64334  Sterimol/B3: 3.67196
  Sterimol/B4: 6.50429  Sterimol/L: 11.6001 
 
 Surface and Volume Properties
  Accessible surface: 384.875  Positive charged surface: 301.881  Negative charged surface: 82.9947  Volume: 205.5
  Hydrophobic surface: 249.614  Hydrophilic surface: 135.261
 
 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.