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CHEMBRIDGE-ZINC02822792

 MMsINC code: MMs00719477
Type: Neutral
Formula: C12H17Cl2NO2
SMILES:   Clc1cc(OCCOCCN(C)C)ccc1Cl
InChI:   InChI=1/C12H17Cl2NO2/c1-15(2)5-6-16-7-8-17-10-3-4-11(13)12(14)9-10/h3-4,9H,5-8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.179 g/mol  logS: -2.94437  SlogP: 2.9504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972108  Sterimol/B1: 3.5355  Sterimol/B2: 3.94918  Sterimol/B3: 4.373
  Sterimol/B4: 4.68109  Sterimol/L: 15.9569 
 
 Surface and Volume Properties
  Accessible surface: 533.747  Positive charged surface: 351.914  Negative charged surface: 181.833  Volume: 257
  Hydrophobic surface: 523.694  Hydrophilic surface: 10.053
 
 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


MMs00719478
CHEMBRIDGE-ZINC02822792