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PUBCHEM-ZINC05061811

 MMsINC code: MMs03195521
Type: Neutral
Formula: C17H12N2O6
SMILES:   o1c(ccc1\C=C/1\C(=O)N(C)C(=O)NC\1=O)-c1ccc(cc1)C(O)=O
InChI:   InChI=1/C17H12N2O6/c1-19-15(21)12(14(20)18-17(19)24)8-11-6-7-13(25-11)9-2-4-10(5-3-9)16(22)23/h2-8H,1H3,(H,22,23)(H,18,20,24)/b12-8-

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Potential Energy
Epot(MMFF94)=28.8657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.291 g/mol  logS: -4.82126  SlogP: 1.7364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373564  Sterimol/B1: 2.08918  Sterimol/B2: 2.23293  Sterimol/B3: 4.14113
  Sterimol/B4: 8.22452  Sterimol/L: 16.4942 
 
 Surface and Volume Properties
  Accessible surface: 544.886  Positive charged surface: 316.763  Negative charged surface: 228.123  Volume: 288.875
  Hydrophobic surface: 311.671  Hydrophilic surface: 233.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03195522
PUBCHEM-ZINC05061811