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CHEMBRIDGE-ZINC02451350

 MMsINC code: MMs00709312
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-/m0/s1

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Potential Energy
Epot(MMFF94)=49.0128 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: 0.347912  Sterimol/B1: 3.2553  Sterimol/B2: 3.57118  Sterimol/B3: 4.22621
  Sterimol/B4: 4.68723  Sterimol/L: 10.2496 
 
 Surface and Volume Properties
  Accessible surface: 374.006  Positive charged surface: 292.545  Negative charged surface: 81.461  Volume: 203.125
  Hydrophobic surface: 267.305  Hydrophilic surface: 106.701
 
 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


MMs00709313
CHEMBRIDGE-ZINC02451350