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IFLAB-ZINC00136988

 MMsINC code: MMs01974871
Type: Neutral
Formula: C14H12N2O4
SMILES:   O1c2c(ccc(OC)c2C)C(=O)C(c2nocc2)=C1N
InChI:   InChI=1/C14H12N2O4/c1-7-10(18-2)4-3-8-12(17)11(9-5-6-19-16-9)14(15)20-13(7)8/h3-6H,15H2,1-2H3

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Potential Energy
Epot(MMFF94)=83.0256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.26 g/mol  logS: -3.31552  SlogP: 1.89422  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0184713  Sterimol/B1: 2.21143  Sterimol/B2: 2.60751  Sterimol/B3: 3.05866
  Sterimol/B4: 6.62866  Sterimol/L: 15.6056 
 
 Surface and Volume Properties
  Accessible surface: 474.314  Positive charged surface: 298.499  Negative charged surface: 175.815  Volume: 241.125
  Hydrophobic surface: 367.932  Hydrophilic surface: 106.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.