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CHEMBRIDGE-ZINC02902105

 MMsINC code: MMs00739356
Type: Ionized
Formula: C14H22Cl2NO+
SMILES:   Clc1cc(Cl)ccc1OCCCC[NH2+]CCCC
InChI:   InChI=1/C14H21Cl2NO/c1-2-3-8-17-9-4-5-10-18-14-7-6-12(15)11-13(14)16/h6-7,11,17H,2-5,8-10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.242 g/mol  logS: -4.09413  SlogP: 3.5159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137596  Sterimol/B1: 2.3821  Sterimol/B2: 2.38601  Sterimol/B3: 3.41219
  Sterimol/B4: 5.61747  Sterimol/L: 21.0963 
 
 Surface and Volume Properties
  Accessible surface: 585.889  Positive charged surface: 366.843  Negative charged surface: 219.046  Volume: 288.125
  Hydrophobic surface: 529.056  Hydrophilic surface: 56.833
 
 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:


MMs00739355
CHEMBRIDGE-ZINC02902105