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CHEMBRIDGE-ZINC02931279

 MMsINC code: MMs00741982
Type: Neutral
Formula: C13H17Cl2NO2
SMILES:   Clc1c(OCCCN2CCOCC2)cccc1Cl
InChI:   InChI=1/C13H17Cl2NO2/c14-11-3-1-4-12(13(11)15)18-8-2-5-16-6-9-17-10-7-16/h1,3-4H,2,5-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.19 g/mol  logS: -3.29498  SlogP: 3.0945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328075  Sterimol/B1: 2.50015  Sterimol/B2: 2.84539  Sterimol/B3: 3.41132
  Sterimol/B4: 6.27637  Sterimol/L: 16.3954 
 
 Surface and Volume Properties
  Accessible surface: 520.532  Positive charged surface: 327.104  Negative charged surface: 193.427  Volume: 262.25
  Hydrophobic surface: 503.44  Hydrophilic surface: 17.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00741983
CHEMBRIDGE-ZINC02931279