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CHEMBRIDGE-ZINC02931061

 MMsINC code: MMs00741961
Type: Ionized
Formula: C11H16Cl2NO2+
SMILES:   Clc1c(OCC[NH2+]CCOC)cccc1Cl
InChI:   InChI=1/C11H15Cl2NO2/c1-15-7-5-14-6-8-16-10-4-2-3-9(12)11(10)13/h2-4,14H,5-8H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.16 g/mol  logS: -2.78903  SlogP: 1.582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635865  Sterimol/B1: 2.42307  Sterimol/B2: 3.5696  Sterimol/B3: 4.13561
  Sterimol/B4: 6.49695  Sterimol/L: 13.2859 
 
 Surface and Volume Properties
  Accessible surface: 479.114  Positive charged surface: 322.187  Negative charged surface: 156.927  Volume: 242
  Hydrophobic surface: 446.352  Hydrophilic surface: 32.762
 
 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:


MMs00741960
CHEMBRIDGE-ZINC02931061