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ASINEX-ZINC00224848

 MMsINC code: MMs00094140
Type: Neutral
Formula: C17H14N2O4
SMILES:   O(C)c1ccc(cc1)C(O\N=C\1/c2c(N(C)C/1=O)cccc2)=O
InChI:   InChI=1/C17H14N2O4/c1-19-14-6-4-3-5-13(14)15(16(19)20)18-23-17(21)11-7-9-12(22-2)10-8-11/h3-10H,1-2H3/b18-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.309 g/mol  logS: -4.27634  SlogP: 2.2327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00421584  Sterimol/B1: 2.06721  Sterimol/B2: 2.37374  Sterimol/B3: 2.51292
  Sterimol/B4: 7.65036  Sterimol/L: 18.0302 
 
 Surface and Volume Properties
  Accessible surface: 553.296  Positive charged surface: 353.685  Negative charged surface: 199.612  Volume: 287.125
  Hydrophobic surface: 450.784  Hydrophilic surface: 102.512
 
 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


MMs00094141
ASINEX-ZINC00224848