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PUBCHEM-ZINC04649248

 MMsINC code: MMs03145902
Type: Neutral
Formula: C23H19NO6
SMILES:   O(c1cc(C(O)=O)c(cc1)C(O)=O)c1ccc(NC(=O)c2cc(C)c(cc2)C)cc1
InChI:   InChI=1/C23H19NO6/c1-13-3-4-15(11-14(13)2)21(25)24-16-5-7-17(8-6-16)30-18-9-10-19(22(26)27)20(12-18)23(28)29/h3-12H,1-2H3,(H,24,25)(H,26,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.406 g/mol  logS: -6.02422  SlogP: 4.74444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479203  Sterimol/B1: 3.96846  Sterimol/B2: 4.29869  Sterimol/B3: 4.69103
  Sterimol/B4: 5.99446  Sterimol/L: 19.5041 
 
 Surface and Volume Properties
  Accessible surface: 676.506  Positive charged surface: 379.52  Negative charged surface: 296.986  Volume: 367.375
  Hydrophobic surface: 472.514  Hydrophilic surface: 203.992
 
 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


MMs03145903
PUBCHEM-ZINC04649248