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PUBCHEM-ZINC00072898

 MMsINC code: MMs02631557
Type: Neutral
Formula: C16H12N2O5
SMILES:   o1c(ccc1\C=C/1\NC(=O)NC\1=O)-c1cc(ccc1C)C(O)=O
InChI:   InChI=1/C16H12N2O5/c1-8-2-3-9(15(20)21)6-11(8)13-5-4-10(23-13)7-12-14(19)18-16(22)17-12/h2-7H,1H3,(H,20,21)(H2,17,18,19,22)/b12-7+

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Potential Energy
Epot(MMFF94)=59.2246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.281 g/mol  logS: -5.06982  SlogP: 2.13352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933723  Sterimol/B1: 2.52892  Sterimol/B2: 2.62407  Sterimol/B3: 5.2216
  Sterimol/B4: 6.68978  Sterimol/L: 16.116 
 
 Surface and Volume Properties
  Accessible surface: 519.455  Positive charged surface: 302.703  Negative charged surface: 216.752  Volume: 268.875
  Hydrophobic surface: 276.844  Hydrophilic surface: 242.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02631558
PUBCHEM-ZINC00072898