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ACROSORGANICS-ZINC03812933

 MMsINC code: MMs00015121
Type: Neutral
Formula: C12H21N
SMILES:   NC12CC3(CC(C1)(CC(C3)C2)C)C
InChI:   InChI=1/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3/t9-,10+,11-,12-

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Potential Energy
Epot(MMFF94)=36.9866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.307 g/mol  logS: -3.13882  SlogP: 2.6941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.592435  Sterimol/B1: 2.46629  Sterimol/B2: 2.74071  Sterimol/B3: 5.00601
  Sterimol/B4: 6.69712  Sterimol/L: 9.60401 
 
 Surface and Volume Properties
  Accessible surface: 368.699  Positive charged surface: 291.778  Negative charged surface: 76.9209  Volume: 197.75
  Hydrophobic surface: 278.823  Hydrophilic surface: 89.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00015122
ACROSORGANICS-ZINC03812933