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ASINEX-ZINC04905360

 MMsINC code: MMs00400852
Type: Neutral
Formula: C18H16N2O6
SMILES:   O1c2cc(ccc2OC1)C(=O)\C=C\Nc1ccc(OCC)cc1[N+](=O)[O-]
InChI:   InChI=1/C18H16N2O6/c1-2-24-13-4-5-14(15(10-13)20(22)23)19-8-7-16(21)12-3-6-17-18(9-12)26-11-25-17/h3-10,19H,2,11H2,1H3/b8-7+

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Potential Energy
Epot(MMFF94)=119.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.334 g/mol  logS: -4.67608  SlogP: 3.5307  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00518691  Sterimol/B1: 2.51762  Sterimol/B2: 2.5368  Sterimol/B3: 2.75002
  Sterimol/B4: 7.44936  Sterimol/L: 20.7834 
 
 Surface and Volume Properties
  Accessible surface: 618.194  Positive charged surface: 333.271  Negative charged surface: 284.922  Volume: 315
  Hydrophobic surface: 410.914  Hydrophilic surface: 207.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00400853
ASINEX-ZINC04905360