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CHEMBRIDGE-ZINC04989636

 MMsINC code: MMs00821929
Type: Ionized
Formula: C12H18Cl2NO+
SMILES:   Clc1cc(Cl)ccc1OCC[NH+](CC)CC
InChI:   InChI=1/C12H17Cl2NO/c1-3-15(4-2)7-8-16-12-6-5-10(13)9-11(12)14/h5-6,9H,3-4,7-8H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.188 g/mol  logS: -3.43176  SlogP: 2.2969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152959  Sterimol/B1: 2.55975  Sterimol/B2: 3.30477  Sterimol/B3: 5.1384
  Sterimol/B4: 5.49771  Sterimol/L: 13.7738 
 
 Surface and Volume Properties
  Accessible surface: 473.969  Positive charged surface: 269.092  Negative charged surface: 204.876  Volume: 252.625
  Hydrophobic surface: 410.594  Hydrophilic surface: 63.375
 
 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:


MMs00821928
CHEMBRIDGE-ZINC04989636