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NCID-ZINC05495483

 MMsINC code: MMs02467103
Type: Neutral
Formula: C14H13NO7
SMILES:   O1c2cc(C=O)c(N\C(=C/C(OC)=O)\C(OC)=O)cc2OC1
InChI:   InChI=1/C14H13NO7/c1-19-13(17)5-10(14(18)20-2)15-9-4-12-11(21-7-22-12)3-8(9)6-16/h3-6,15H,7H2,1-2H3/b10-5-

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Potential Energy
Epot(MMFF94)=98.9772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.258 g/mol  logS: -2.53026  SlogP: 0.8696  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.177226  Sterimol/B1: 2.70191  Sterimol/B2: 3.48213  Sterimol/B3: 5.52638
  Sterimol/B4: 8.65515  Sterimol/L: 14.0365 
 
 Surface and Volume Properties
  Accessible surface: 532.692  Positive charged surface: 387.619  Negative charged surface: 145.072  Volume: 264.75
  Hydrophobic surface: 347.329  Hydrophilic surface: 185.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.