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PUBCHEM-ZINC05700541

 MMsINC code: MMs03353028
Type: Neutral
Formula: C13H22ClN
SMILES:   ClC1C2CC3CC1(CC(C2)C3)CCNC
InChI:   InChI=1/C13H22ClN/c1-15-3-2-13-7-9-4-10(8-13)6-11(5-9)12(13)14/h9-12,15H,2-8H2,1H3/t9-,10+,11-,12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=46.2236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.779 g/mol  logS: -2.90013  SlogP: 3.4495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207643  Sterimol/B1: 3.39162  Sterimol/B2: 3.85034  Sterimol/B3: 4.14153
  Sterimol/B4: 4.39746  Sterimol/L: 12.4275 
 
 Surface and Volume Properties
  Accessible surface: 421.646  Positive charged surface: 329.671  Negative charged surface: 91.9748  Volume: 229.75
  Hydrophobic surface: 350.697  Hydrophilic surface: 70.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03353029
PUBCHEM-ZINC05700541