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CHEMBRIDGE-ZINC03864762

 MMsINC code: MMs00755036
Type: Neutral
Formula: C12H21NO
SMILES:   OC12CC3(CC(C1)CC(C3)C2)C(N)C
InChI:   InChI=1/C12H21NO/c1-8(13)11-3-9-2-10(4-11)6-12(14,5-9)7-11/h8-10,14H,2-7,13H2,1H3/t8-,9-,10+,11+,12-/m1/s1

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Potential Energy
Epot(MMFF94)=48.2149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.306 g/mol  logS: -1.48071  SlogP: 1.6649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.339952  Sterimol/B1: 3.28302  Sterimol/B2: 3.63567  Sterimol/B3: 4.10566
  Sterimol/B4: 4.8316  Sterimol/L: 10.1976 
 
 Surface and Volume Properties
  Accessible surface: 375.467  Positive charged surface: 295.506  Negative charged surface: 79.961  Volume: 202.75
  Hydrophobic surface: 266.529  Hydrophilic surface: 108.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00755037
CHEMBRIDGE-ZINC03864762