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CHEMBRIDGE-ZINC03460947

 MMsINC code: MMs00753230
Type: Ionized
Formula: C12H18Cl2NO2+
SMILES:   Clc1cc(OCC[NH2+]CCCOC)ccc1Cl
InChI:   InChI=1/C12H17Cl2NO2/c1-16-7-2-5-15-6-8-17-10-3-4-11(13)12(14)9-10/h3-4,9,15H,2,5-8H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.187 g/mol  logS: -2.9908  SlogP: 1.9721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344367  Sterimol/B1: 3.12501  Sterimol/B2: 3.30524  Sterimol/B3: 3.56007
  Sterimol/B4: 5.54841  Sterimol/L: 17.7939 
 
 Surface and Volume Properties
  Accessible surface: 546.121  Positive charged surface: 358.556  Negative charged surface: 187.565  Volume: 261.625
  Hydrophobic surface: 502.181  Hydrophilic surface: 43.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00753229
CHEMBRIDGE-ZINC03460947