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ASINEX-ZINC04559965

 MMsINC code: MMs00352400
Type: Ionized
Formula: C14H19Cl2N2O2+
SMILES:   Clc1cc(Cl)ccc1OC(C(=O)N1CC[NH+](CC1)C)C
InChI:   InChI=1/C14H18Cl2N2O2/c1-10(14(19)18-7-5-17(2)6-8-18)20-13-4-3-11(15)9-12(13)16/h3-4,9-10H,5-8H2,1-2H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.224 g/mol  logS: -3.31997  SlogP: 1.1176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585669  Sterimol/B1: 2.29798  Sterimol/B2: 3.49822  Sterimol/B3: 5.01827
  Sterimol/B4: 5.48235  Sterimol/L: 17.2538 
 
 Surface and Volume Properties
  Accessible surface: 542.813  Positive charged surface: 330.715  Negative charged surface: 212.098  Volume: 290.5
  Hydrophobic surface: 450.116  Hydrophilic surface: 92.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00352399
ASINEX-ZINC04559965