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PUBCHEM-ZINC05558660

MMsINC code: MMs03306696

Type: Neutral
Formula: C24H17NO5
SMILES:   O1N=C(\C(=C/c2ccc(OC(=O)c3ccc(OC)cc3)cc2)\C1=O)c1ccccc1
InChI:   InChI=1/C24H17NO5/c1-28-19-13-9-18(10-14-19)23(26)29-20-11-7-16(8-12-20)15-21-22(25-30-24(21)27)17-5-3-2-4-6-17/h2-15H,1H3/b21-15+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=196.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.402 g/mol  logS: -7.22145  SlogP: 4.2589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442216  Sterimol/B1: 3.29013  Sterimol/B2: 3.7013  Sterimol/B3: 4.16494
  Sterimol/B4: 5.59365  Sterimol/L: 19.4479 
 
 Surface and Volume Properties
  Accessible surface: 636.574  Positive charged surface: 363.5  Negative charged surface: 273.075  Volume: 366.625
  Hydrophobic surface: 507.112  Hydrophilic surface: 129.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.