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PUBCHEM-ZINC03150498

 MMsINC code: MMs03001662
Type: Neutral
Formula: C23H17NO6
SMILES:   O(c1cc(C(O)=O)c(cc1)C(O)=O)c1ccc(NC(=O)\C=C\c2ccccc2)cc1
InChI:   InChI=1/C23H17NO6/c25-21(13-6-15-4-2-1-3-5-15)24-16-7-9-17(10-8-16)30-18-11-12-19(22(26)27)20(14-18)23(28)29/h1-14H,(H,24,25)(H,26,27)(H,28,29)/b13-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.39 g/mol  logS: -5.5822  SlogP: 4.5272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04494  Sterimol/B1: 3.48552  Sterimol/B2: 4.16239  Sterimol/B3: 4.52149
  Sterimol/B4: 6.7798  Sterimol/L: 20.5763 
 
 Surface and Volume Properties
  Accessible surface: 685.793  Positive charged surface: 371.642  Negative charged surface: 314.151  Volume: 365.75
  Hydrophobic surface: 469.324  Hydrophilic surface: 216.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03001663
PUBCHEM-ZINC03150498