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PUBCHEM-ZINC06542641

 MMsINC code: MMs03788117
Type: Neutral
Formula: C16H11NO4
SMILES:   O1C(=O)C(C(=O)\C=C\c2ccc(cc2)C#N)=C(O)C=C1C
InChI:   InChI=1/C16H11NO4/c1-10-8-14(19)15(16(20)21-10)13(18)7-6-11-2-4-12(9-17)5-3-11/h2-8,19H,1H3/b7-6+

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Potential Energy
Epot(MMFF94)=85.6527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.267 g/mol  logS: -4.19198  SlogP: 2.41328  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00330916  Sterimol/B1: 2.10309  Sterimol/B2: 2.44674  Sterimol/B3: 2.49733
  Sterimol/B4: 6.04471  Sterimol/L: 17.4351 
 
 Surface and Volume Properties
  Accessible surface: 507.407  Positive charged surface: 259.15  Negative charged surface: 248.257  Volume: 256.625
  Hydrophobic surface: 311.362  Hydrophilic surface: 196.045
 
 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.