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PUBCHEM-ZINC04990004

 MMsINC code: MMs03188030
Type: Neutral
Formula: C12H15Cl2NO2
SMILES:   Clc1cc(Cl)ccc1OCCN1CCOCC1
InChI:   InChI=1/C12H15Cl2NO2/c13-10-1-2-12(11(14)9-10)17-8-5-15-3-6-16-7-4-15/h1-2,9H,3-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.163 g/mol  logS: -3.09321  SlogP: 2.7044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129759  Sterimol/B1: 2.69446  Sterimol/B2: 3.81108  Sterimol/B3: 4.24761
  Sterimol/B4: 5.66499  Sterimol/L: 14.9852 
 
 Surface and Volume Properties
  Accessible surface: 487.005  Positive charged surface: 294.061  Negative charged surface: 192.943  Volume: 246.125
  Hydrophobic surface: 472.375  Hydrophilic surface: 14.63
 
 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


MMs03188031
PUBCHEM-ZINC04990004