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VITASM-ZINC04690106

 MMsINC code: MMs03956989
Type: Neutral
Formula: C12H10Cl2N2O3
SMILES:   Clc1cc(cc(Cl)c1O)\C=C\1/NC(=O)N(CC)C/1=O
InChI:   InChI=1/C12H10Cl2N2O3/c1-2-16-11(18)9(15-12(16)19)5-6-3-7(13)10(17)8(14)4-6/h3-5,17H,2H2,1H3,(H,15,19)/b9-5+

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Potential Energy
Epot(MMFF94)=40.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.129 g/mol  logS: -3.8076  SlogP: 2.6116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518181  Sterimol/B1: 2.73622  Sterimol/B2: 3.36988  Sterimol/B3: 3.53493
  Sterimol/B4: 6.10663  Sterimol/L: 13.4054 
 
 Surface and Volume Properties
  Accessible surface: 481.166  Positive charged surface: 233.346  Negative charged surface: 247.82  Volume: 243.625
  Hydrophobic surface: 325.059  Hydrophilic surface: 156.107
 
 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.