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IBS-ZINC02273268

 MMsINC code: MMs01820926
Type: Neutral
Formula: C13H17Cl2NO2
SMILES:   Clc1cc(Cl)ccc1OCCCN1CCOCC1
InChI:   InChI=1/C13H17Cl2NO2/c14-11-2-3-13(12(15)10-11)18-7-1-4-16-5-8-17-9-6-16/h2-3,10H,1,4-9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2054 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: 0.0325738  Sterimol/B1: 2.49552  Sterimol/B2: 2.85931  Sterimol/B3: 3.38754
  Sterimol/B4: 6.25699  Sterimol/L: 17.0775 
 
 Surface and Volume Properties
  Accessible surface: 524.233  Positive charged surface: 322.721  Negative charged surface: 201.513  Volume: 263.5
  Hydrophobic surface: 507.142  Hydrophilic surface: 17.091
 
 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


MMs01820927
IBS-ZINC02273268