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NCID-ZINC01654728

 MMsINC code: MMs02293412
Type: Neutral
Formula: C16H14N2O4
SMILES:   O(C)c1nc(OC)ncc1C#CC(=O)c1ccc(OC)cc1
InChI:   InChI=1/C16H14N2O4/c1-20-13-7-4-11(5-8-13)14(19)9-6-12-10-17-16(22-3)18-15(12)21-2/h4-5,7-8,10H,1-3H3

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Potential Energy
Epot(MMFF94)=58.5905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.298 g/mol  logS: -4.35293  SlogP: 1.73681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00697458  Sterimol/B1: 2.37648  Sterimol/B2: 2.39132  Sterimol/B3: 2.7543
  Sterimol/B4: 7.55961  Sterimol/L: 17.7106 
 
 Surface and Volume Properties
  Accessible surface: 560.827  Positive charged surface: 407.522  Negative charged surface: 153.305  Volume: 282.5
  Hydrophobic surface: 461.011  Hydrophilic surface: 99.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.