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PUBCHEM-ZINC06856505

 MMsINC code: MMs03876601
Type: Ionized
Formula: C25H20NO4-
SMILES:   O(C(C=C)c1ccccc1)c1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)[O-]
InChI:   InChI=1/C25H21NO4/c1-2-23(19-9-5-3-6-10-19)30-21-15-13-18(14-16-21)17-22(25(28)29)26-24(27)20-11-7-4-8-12-20/h2-17,23H,1H2,(H,26,27)(H,28,29)/p-1/b22-17+/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.438 g/mol  logS: -6.44108  SlogP: 3.609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456596  Sterimol/B1: 2.2047  Sterimol/B2: 2.3941  Sterimol/B3: 5.43893
  Sterimol/B4: 7.0339  Sterimol/L: 22.1264 
 
 Surface and Volume Properties
  Accessible surface: 717.519  Positive charged surface: 372.314  Negative charged surface: 345.205  Volume: 394
  Hydrophobic surface: 576.558  Hydrophilic surface: 140.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03876600
PUBCHEM-ZINC06856505