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ASINEX-ZINC05006689

 MMsINC code: MMs00434207
Type: Neutral
Formula: C13H11ClN2O5
SMILES:   Clc1cc(ccc1O)\C=C\1/NC(=O)N(CC(OC)=O)C/1=O
InChI:   InChI=1/C13H11ClN2O5/c1-21-11(18)6-16-12(19)9(15-13(16)20)5-7-2-3-10(17)8(14)4-7/h2-5,17H,6H2,1H3,(H,15,20)/b9-5+

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Potential Energy
Epot(MMFF94)=48.3661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.693 g/mol  logS: -3.15427  SlogP: 1.1113  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0508243  Sterimol/B1: 2.3154  Sterimol/B2: 3.29765  Sterimol/B3: 3.93535
  Sterimol/B4: 6.99802  Sterimol/L: 14.406 
 
 Surface and Volume Properties
  Accessible surface: 512.503  Positive charged surface: 300.684  Negative charged surface: 211.819  Volume: 257.125
  Hydrophobic surface: 328.467  Hydrophilic surface: 184.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.