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CHEMBRIDGE-ZINC02930956

 MMsINC code: MMs00741928
Type: Ionized
Formula: C13H19Cl3NO+
SMILES:   Clc1cc(Cl)cc(Cl)c1OCCC[NH2+]CCCC
InChI:   InChI=1/C13H18Cl3NO/c1-2-3-5-17-6-4-7-18-13-11(15)8-10(14)9-12(13)16/h8-9,17H,2-7H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.66 g/mol  logS: -4.62665  SlogP: 3.7792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298518  Sterimol/B1: 2.70781  Sterimol/B2: 3.30307  Sterimol/B3: 4.77334
  Sterimol/B4: 4.77591  Sterimol/L: 19.6127 
 
 Surface and Volume Properties
  Accessible surface: 562.668  Positive charged surface: 308.215  Negative charged surface: 254.452  Volume: 284.5
  Hydrophobic surface: 500.776  Hydrophilic surface: 61.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00741927
CHEMBRIDGE-ZINC02930956