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PUBCHEM-ZINC05985022

 MMsINC code: MMs03477414
Type: Ionized
Formula: C14H13Cl2N2O2-
SMILES:   Clc1ccc(Cl)cc1-n1nc(CC)c(C(=O)[O-])c1CC
InChI:   InChI=1/C14H14Cl2N2O2/c1-3-10-13(14(19)20)11(4-2)18(17-10)12-7-8(15)5-6-9(12)16/h5-7H,3-4H2,1-2H3,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.176 g/mol  logS: -4.26754  SlogP: 2.66734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134609  Sterimol/B1: 2.65133  Sterimol/B2: 3.34242  Sterimol/B3: 4.40243
  Sterimol/B4: 7.21663  Sterimol/L: 13.0999 
 
 Surface and Volume Properties
  Accessible surface: 504.983  Positive charged surface: 239.532  Negative charged surface: 265.451  Volume: 271.5
  Hydrophobic surface: 389.854  Hydrophilic surface: 115.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:


MMs03477413
PUBCHEM-ZINC05985022