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PUBCHEM-ZINC03734649

 MMsINC code: MMs03063057
Type: Neutral
Formula: C12H15Cl2N
SMILES:   Clc1cc(Cl)ccc1CC1NCCCC1
InChI:   InChI=1/C12H15Cl2N/c13-10-5-4-9(12(14)8-10)7-11-3-1-2-6-15-11/h4-5,8,11,15H,1-3,6-7H2/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.165 g/mol  logS: -3.40958  SlogP: 3.67797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138024  Sterimol/B1: 2.94789  Sterimol/B2: 2.9955  Sterimol/B3: 3.84116
  Sterimol/B4: 5.72228  Sterimol/L: 13.3575 
 
 Surface and Volume Properties
  Accessible surface: 440.688  Positive charged surface: 241.715  Negative charged surface: 198.973  Volume: 226.75
  Hydrophobic surface: 430.277  Hydrophilic surface: 10.411
 
 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


MMs03063058
PUBCHEM-ZINC03734649