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CHEMBLOCK-ZINC01197247

 MMsINC code: MMs00517415
Type: Neutral
Formula: C18H14N2O6
SMILES:   O(C)c1cc(N2C(=O)\C(=C/c3cc(O)c(O)cc3)\C(=O)NC2=O)ccc1
InChI:   InChI=1/C18H14N2O6/c1-26-12-4-2-3-11(9-12)20-17(24)13(16(23)19-18(20)25)7-10-5-6-14(21)15(22)8-10/h2-9,21-22H,1H3,(H,19,23,25)/b13-7+

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Potential Energy
Epot(MMFF94)=95.0672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.318 g/mol  logS: -3.85545  SlogP: 1.7728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470913  Sterimol/B1: 2.19988  Sterimol/B2: 3.02196  Sterimol/B3: 5.07916
  Sterimol/B4: 5.41657  Sterimol/L: 18.0791 
 
 Surface and Volume Properties
  Accessible surface: 571.022  Positive charged surface: 355.031  Negative charged surface: 215.991  Volume: 304.125
  Hydrophobic surface: 344.526  Hydrophilic surface: 226.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.