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CHEMBLOCK-ZINC04618654

 MMsINC code: MMs00562376
Type: Ionized
Formula: C16H16Cl4NO2+
SMILES:   Clc1ccc(Cl)cc1OCC[NH2+]CCOc1cc(Cl)ccc1Cl
InChI:   InChI=1/C16H15Cl4NO2/c17-11-1-3-13(19)15(9-11)22-7-5-21-6-8-23-16-10-12(18)2-4-14(16)20/h1-4,9-10,21H,5-8H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.121 g/mol  logS: -5.95969  SlogP: 4.3214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791075  Sterimol/B1: 2.52165  Sterimol/B2: 3.5717  Sterimol/B3: 4.25396
  Sterimol/B4: 7.85298  Sterimol/L: 16.0357 
 
 Surface and Volume Properties
  Accessible surface: 570.369  Positive charged surface: 273.309  Negative charged surface: 297.06  Volume: 332.5
  Hydrophobic surface: 541.793  Hydrophilic surface: 28.576
 
 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:


MMs00562375
CHEMBLOCK-ZINC04618654