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CHEMBRIDGE-ZINC02903149

 MMsINC code: MMs00739647
Type: Ionized
Formula: C11H16Cl2NO2+
SMILES:   Clc1c(OCCC[NH2+]CCO)cccc1Cl
InChI:   InChI=1/C11H15Cl2NO2/c12-9-3-1-4-10(11(9)13)16-8-2-5-14-6-7-15/h1,3-4,14-15H,2,5-8H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.16 g/mol  logS: -2.64562  SlogP: 1.318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238141  Sterimol/B1: 2.51589  Sterimol/B2: 2.61467  Sterimol/B3: 2.90607
  Sterimol/B4: 6.33577  Sterimol/L: 16.4608 
 
 Surface and Volume Properties
  Accessible surface: 500.332  Positive charged surface: 311.083  Negative charged surface: 189.25  Volume: 240.875
  Hydrophobic surface: 422.031  Hydrophilic surface: 78.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00739646
CHEMBRIDGE-ZINC02903149