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PUBCHEM-ZINC05816977

 MMsINC code: MMs03396114
Type: Neutral
Formula: C13H10Cl2N2O3
SMILES:   Clc1cc(cc(Cl)c1O)\C=C/1\NC(=O)N(CC=C)C\1=O
InChI:   InChI=1/C13H10Cl2N2O3/c1-2-3-17-12(19)10(16-13(17)20)6-7-4-8(14)11(18)9(15)5-7/h2,4-6,18H,1,3H2,(H,16,20)/b10-6-

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Potential Energy
Epot(MMFF94)=48.0781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.14 g/mol  logS: -3.97662  SlogP: 2.7777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370453  Sterimol/B1: 2.48288  Sterimol/B2: 3.84449  Sterimol/B3: 4.17427
  Sterimol/B4: 5.17852  Sterimol/L: 15.5998 
 
 Surface and Volume Properties
  Accessible surface: 506.502  Positive charged surface: 217.096  Negative charged surface: 289.406  Volume: 256.875
  Hydrophobic surface: 316.525  Hydrophilic surface: 189.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.