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ENAMINE-ZINC05023554

 MMsINC code: MMs01577230
Type: Ionized
Formula: C13H19Cl3NO+
SMILES:   Clc1cc(Cl)cc(Cl)c1OCCC[NH+](CC)CC
InChI:   InChI=1/C13H18Cl3NO/c1-3-17(4-2)6-5-7-18-13-11(15)8-10(14)9-12(13)16/h8-9H,3-7H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.66 g/mol  logS: -4.36782  SlogP: 3.3404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545495  Sterimol/B1: 2.17249  Sterimol/B2: 3.19335  Sterimol/B3: 3.86945
  Sterimol/B4: 7.20692  Sterimol/L: 16.2692 
 
 Surface and Volume Properties
  Accessible surface: 551.069  Positive charged surface: 283.652  Negative charged surface: 267.417  Volume: 286.125
  Hydrophobic surface: 485.722  Hydrophilic surface: 65.347
 
 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:


MMs01577229
ENAMINE-ZINC05023554