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ASINEX-ZINC05006463

 MMsINC code: MMs00434045
Type: Neutral
Formula: C13H12N2O5
SMILES:   Oc1ccc(cc1)\C=C\1/NC(=O)N(CC(OC)=O)C/1=O
InChI:   InChI=1/C13H12N2O5/c1-20-11(17)7-15-12(18)10(14-13(15)19)6-8-2-4-9(16)5-3-8/h2-6,16H,7H2,1H3,(H,14,19)/b10-6+

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Potential Energy
Epot(MMFF94)=43.3704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.248 g/mol  logS: -2.41998  SlogP: 0.4579  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0503327  Sterimol/B1: 2.31178  Sterimol/B2: 2.42005  Sterimol/B3: 3.94812
  Sterimol/B4: 6.99043  Sterimol/L: 14.4123 
 
 Surface and Volume Properties
  Accessible surface: 490.473  Positive charged surface: 320.132  Negative charged surface: 170.341  Volume: 240.375
  Hydrophobic surface: 301.102  Hydrophilic surface: 189.371
 
 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.