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ACROSORGANICS-ZINC03861313

 MMsINC code: MMs00015836
Type: Neutral
Formula: C11H20N+
SMILES:   [NH3+]CC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C11H19N/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7,12H2/p+1/t8-,9+,10-,11-

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Potential Energy
Epot(MMFF94)=29.3442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.288 g/mol  logS: -2.97523  SlogP: 1.4447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.402006  Sterimol/B1: 2.39834  Sterimol/B2: 3.26766  Sterimol/B3: 4.53746
  Sterimol/B4: 4.90629  Sterimol/L: 9.94243 
 
 Surface and Volume Properties
  Accessible surface: 354.624  Positive charged surface: 320.97  Negative charged surface: 33.6532  Volume: 183.875
  Hydrophobic surface: 286.782  Hydrophilic surface: 67.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs00015837
ACROSORGANICS-ZINC03861313