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KEYORGANICS-ZINC04038288

 MMsINC code: MMs02117843
Type: Ionized
Formula: C12H9Cl2N2O2-
SMILES:   Clc1ccc(Cl)cc1-n1nc(C)c(C(=O)[O-])c1C
InChI:   InChI=1/C12H10Cl2N2O2/c1-6-11(12(17)18)7(2)16(15-6)10-5-8(13)3-4-9(10)14/h3-5H,1-2H3,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.122 g/mol  logS: -3.864  SlogP: 2.15944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628576  Sterimol/B1: 2.84797  Sterimol/B2: 3.01005  Sterimol/B3: 3.91354
  Sterimol/B4: 6.30349  Sterimol/L: 13.0372 
 
 Surface and Volume Properties
  Accessible surface: 458.138  Positive charged surface: 179.403  Negative charged surface: 278.735  Volume: 236.375
  Hydrophobic surface: 366.443  Hydrophilic surface: 91.695
 
 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:


MMs02117842
KEYORGANICS-ZINC04038288