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PUBCHEM-ZINC03150500

MMsINC code: MMs03001664

Type: Neutral
Formula: C23H17NO6
SMILES:   O(c1ccccc1NC(=O)\C=C\c1ccccc1)c1cc(C(O)=O)c(cc1)C(O)=O
InChI:   InChI=1/C23H17NO6/c25-21(13-10-15-6-2-1-3-7-15)24-19-8-4-5-9-20(19)30-16-11-12-17(22(26)27)18(14-16)23(28)29/h1-14H,(H,24,25)(H,26,27)(H,28,29)/b13-10+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=118.583 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: 0.0470755  Sterimol/B1: 3.24809  Sterimol/B2: 3.3183  Sterimol/B3: 4.44321
  Sterimol/B4: 8.90149  Sterimol/L: 20.3076 
 
 Surface and Volume Properties
  Accessible surface: 680.333  Positive charged surface: 372.111  Negative charged surface: 308.222  Volume: 365.125
  Hydrophobic surface: 467.43  Hydrophilic surface: 212.903
 
 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


MMs03001665
PUBCHEM-ZINC03150500