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PUBCHEM-ZINC04685297

 MMsINC code: MMs03156263
Type: Neutral
Formula: C11H13Cl2N
SMILES:   Clc1cc(Cl)ccc1CN1CCCC1
InChI:   InChI=1/C11H13Cl2N/c12-10-4-3-9(11(13)7-10)8-14-5-1-2-6-14/h3-4,7H,1-2,5-6,8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.138 g/mol  logS: -3.27729  SlogP: 3.8556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136551  Sterimol/B1: 2.41866  Sterimol/B2: 3.08873  Sterimol/B3: 3.85221
  Sterimol/B4: 5.9304  Sterimol/L: 13.2466 
 
 Surface and Volume Properties
  Accessible surface: 420.17  Positive charged surface: 230.695  Negative charged surface: 189.476  Volume: 212.875
  Hydrophobic surface: 414.288  Hydrophilic surface: 5.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03156264
PUBCHEM-ZINC04685297