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PUBCHEM-ZINC03734886

 MMsINC code: MMs03063183
Type: Neutral
Formula: C12H16ClN
SMILES:   Clc1ccc(cc1)C1NCCCCC1
InChI:   InChI=1/C12H16ClN/c13-11-7-5-10(6-8-11)12-4-2-1-3-9-14-12/h5-8,12,14H,1-4,9H2/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.72 g/mol  logS: -2.81559  SlogP: 3.6402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147504  Sterimol/B1: 2.40038  Sterimol/B2: 3.16062  Sterimol/B3: 3.80517
  Sterimol/B4: 4.75506  Sterimol/L: 13.3652 
 
 Surface and Volume Properties
  Accessible surface: 416.314  Positive charged surface: 250.586  Negative charged surface: 165.728  Volume: 210.625
  Hydrophobic surface: 404.745  Hydrophilic surface: 11.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03063184
PUBCHEM-ZINC03734886