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CHEMBRIDGE-ZINC05023486

 MMsINC code: MMs00828290
Type: Neutral
Formula: C12H14Cl3NO
SMILES:   Clc1cc(Cl)cc(Cl)c1OCCN1CCCC1
InChI:   InChI=1/C12H14Cl3NO/c13-9-7-10(14)12(11(15)8-9)17-6-5-16-3-1-2-4-16/h7-8H,1-6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.609 g/mol  logS: -4.0884  SlogP: 4.1214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798379  Sterimol/B1: 2.97528  Sterimol/B2: 3.84361  Sterimol/B3: 3.87691
  Sterimol/B4: 4.65669  Sterimol/L: 14.882 
 
 Surface and Volume Properties
  Accessible surface: 478.819  Positive charged surface: 250.792  Negative charged surface: 228.026  Volume: 254.375
  Hydrophobic surface: 476.541  Hydrophilic surface: 2.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00828291
CHEMBRIDGE-ZINC05023486