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KEYORGANICS-ZINC01400759

 MMsINC code: MMs02106323
Type: Tautomer
Formula: C14H12Cl2N2O3
SMILES:   Clc1cc(Cl)ccc1-n1nc(C)c(C(=O)\C=C(/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/h3-6,19,21H,1-2H3/b7-5-

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Potential Energy
Epot(MMFF94)=95.2102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.167 g/mol  logS: -3.76224  SlogP: 3.83762  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0424618  Sterimol/B1: 2.25186  Sterimol/B2: 2.62059  Sterimol/B3: 4.15952
  Sterimol/B4: 7.95947  Sterimol/L: 15.9341 
 
 Surface and Volume Properties
  Accessible surface: 534.064  Positive charged surface: 239.336  Negative charged surface: 294.728  Volume: 275.25
  Hydrophobic surface: 431.137  Hydrophilic surface: 102.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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