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CHEMBRIDGE-ZINC02823113

 MMsINC code: MMs00719711
Type: Ionized
Formula: C15H22Cl2NO2+
SMILES:   Clc1ccc(Cl)cc1OCCC[NH+]1CC(OC(C1)C)C
InChI:   InChI=1/C15H21Cl2NO2/c1-11-9-18(10-12(2)20-11)6-3-7-19-15-8-13(16)4-5-14(15)17/h4-5,8,11-12H,3,6-7,9-10H2,1-2H3/p+1/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.252 g/mol  logS: -3.92501  SlogP: 2.4544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353027  Sterimol/B1: 2.38189  Sterimol/B2: 3.20204  Sterimol/B3: 4.00918
  Sterimol/B4: 6.60151  Sterimol/L: 17.4767 
 
 Surface and Volume Properties
  Accessible surface: 579.223  Positive charged surface: 351.62  Negative charged surface: 227.603  Volume: 303.125
  Hydrophobic surface: 514.329  Hydrophilic surface: 64.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00719710
CHEMBRIDGE-ZINC02823113