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ACROSORGANICS-ZINC03861313

 MMsINC code: MMs00015837
Type: Tautomer
Formula: C11H19N
SMILES:   NCC12CC3CC(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/t8-,9+,10-,11-

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Potential Energy
Epot(MMFF94)=31.3876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.28 g/mol  logS: -2.99962  SlogP: 2.1615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.440208  Sterimol/B1: 2.8804  Sterimol/B2: 3.06315  Sterimol/B3: 4.7393
  Sterimol/B4: 4.88965  Sterimol/L: 9.80574 
 
 Surface and Volume Properties
  Accessible surface: 349.795  Positive charged surface: 297.626  Negative charged surface: 52.1698  Volume: 180.625
  Hydrophobic surface: 296.026  Hydrophilic surface: 53.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs00015836
ACROSORGANICS-ZINC03861313