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PUBCHEM-ZINC06440405

 MMsINC code: MMs03730992
Type: Neutral
Formula: C18H15NO3
SMILES:   OC(=O)/C(/NC(=O)\C=C/c1ccccc1)=C/c1ccccc1
InChI:   InChI=1/C18H15NO3/c20-17(12-11-14-7-3-1-4-8-14)19-16(18(21)22)13-15-9-5-2-6-10-15/h1-13H,(H,19,20)(H,21,22)/b12-11-,16-13+

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Potential Energy
Epot(MMFF94)=109.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.322 g/mol  logS: -4.37194  SlogP: 2.9417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904459  Sterimol/B1: 2.54886  Sterimol/B2: 3.71014  Sterimol/B3: 4.3152
  Sterimol/B4: 7.24226  Sterimol/L: 14.8299 
 
 Surface and Volume Properties
  Accessible surface: 537.939  Positive charged surface: 309.483  Negative charged surface: 228.457  Volume: 286.75
  Hydrophobic surface: 442.62  Hydrophilic surface: 95.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03730993
PUBCHEM-ZINC06440405