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PUBCHEM-ZINC06158063

 MMsINC code: MMs03569080
Type: Neutral
Formula: C13H22ClN
SMILES:   ClCCCNC1C2CC3CC1CC(C2)C3
InChI:   InChI=1/C13H22ClN/c14-2-1-3-15-13-11-5-9-4-10(7-11)8-12(13)6-9/h9-13,15H,1-8H2/t9-,10+,11-,12+,13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.779 g/mol  logS: -3.02557  SlogP: 3.0296  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.179319  Sterimol/B1: 3.2615  Sterimol/B2: 3.77096  Sterimol/B3: 4.0915
  Sterimol/B4: 4.61326  Sterimol/L: 13.822 
 
 Surface and Volume Properties
  Accessible surface: 444.361  Positive charged surface: 323.324  Negative charged surface: 121.037  Volume: 233.125
  Hydrophobic surface: 362.657  Hydrophilic surface: 81.704
 
 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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Ions/Tautomers related molecules


MMs03569081
PUBCHEM-ZINC06158063