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CHEMBRIDGE-ZINC02902919

 MMsINC code: MMs00739579
Type: Ionized
Formula: C14H22Cl2NO+
SMILES:   Clc1cc(Cl)ccc1OCCCC[NH2+]C(C)(C)C
InChI:   InChI=1/C14H21Cl2NO/c1-14(2,3)17-8-4-5-9-18-13-7-6-11(15)10-12(13)16/h6-7,10,17H,4-5,8-9H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.242 g/mol  logS: -4.03156  SlogP: 3.5143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360822  Sterimol/B1: 2.38243  Sterimol/B2: 4.26365  Sterimol/B3: 4.68117
  Sterimol/B4: 4.92354  Sterimol/L: 18.6323 
 
 Surface and Volume Properties
  Accessible surface: 560.326  Positive charged surface: 329.909  Negative charged surface: 230.416  Volume: 289.75
  Hydrophobic surface: 494.969  Hydrophilic surface: 65.357
 
 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:


MMs00739578
CHEMBRIDGE-ZINC02902919