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PUBCHEM-ZINC02863746

 MMsINC code: MMs02945740
Type: Neutral
Formula: C13H12Cl2N2O4
SMILES:   Clc1cc(cc(Cl)c1O)C1NC(=O)NC(=C)C1C(OC)=O
InChI:   InChI=1/C13H12Cl2N2O4/c1-5-9(12(19)21-2)10(17-13(20)16-5)6-3-7(14)11(18)8(15)4-6/h3-4,9-10,18H,1H2,2H3,(H2,16,17,20)/t9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=49.1918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.155 g/mol  logS: -3.35413  SlogP: 2.4513  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.177592  Sterimol/B1: 3.63717  Sterimol/B2: 4.10982  Sterimol/B3: 4.78195
  Sterimol/B4: 5.37792  Sterimol/L: 13.9743 
 
 Surface and Volume Properties
  Accessible surface: 509.186  Positive charged surface: 263.449  Negative charged surface: 245.737  Volume: 266.75
  Hydrophobic surface: 330.005  Hydrophilic surface: 179.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.