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KEYORGANICS-ZINC01400759

 MMsINC code: MMs02106322
Type: Tautomer
Formula: C14H12Cl2N2O3
SMILES:   Clc1cc(Cl)ccc1-n1nc(C)c(C(=O)CC(=O)C)c1O
InChI:   InChI=1/C14H12Cl2N2O3/c1-7(19)5-12(20)13-8(2)17-18(14(13)21)11-4-3-9(15)6-10(11)16/h3-4,6,21H,5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.167 g/mol  logS: -3.79561  SlogP: 3.35492  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0474784  Sterimol/B1: 2.25958  Sterimol/B2: 2.58673  Sterimol/B3: 4.16859
  Sterimol/B4: 7.78292  Sterimol/L: 15.901 
 
 Surface and Volume Properties
  Accessible surface: 529.25  Positive charged surface: 243.43  Negative charged surface: 285.82  Volume: 273.25
  Hydrophobic surface: 433.579  Hydrophilic surface: 95.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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:


MMs02106321
KEYORGANICS-ZINC01400759