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IBS-ZINC04103817

 MMsINC code: MMs01880979
Type: Neutral
Formula: C17H14N2O4
SMILES:   o1c(ccc1C=C1C(=O)N(C)C(=O)N(C)C1=O)-c1ccccc1
InChI:   InChI=1/C17H14N2O4/c1-18-15(20)13(16(21)19(2)17(18)22)10-12-8-9-14(23-12)11-6-4-3-5-7-11/h3-10H,1-2H3

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Potential Energy
Epot(MMFF94)=29.4458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.309 g/mol  logS: -4.74587  SlogP: 2.3804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045719  Sterimol/B1: 2.38241  Sterimol/B2: 4.25146  Sterimol/B3: 4.82558
  Sterimol/B4: 5.3709  Sterimol/L: 15.8735 
 
 Surface and Volume Properties
  Accessible surface: 530.945  Positive charged surface: 339.668  Negative charged surface: 191.277  Volume: 284.125
  Hydrophobic surface: 441.01  Hydrophilic surface: 89.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.