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PUBCHEM-ZINC06856505

 MMsINC code: MMs03876600
Type: Neutral
Formula: C25H21NO4
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)/b22-17+/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.446 g/mol  logS: -6.18063  SlogP: 4.9437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342451  Sterimol/B1: 2.46855  Sterimol/B2: 2.82211  Sterimol/B3: 5.41421
  Sterimol/B4: 5.62102  Sterimol/L: 22.5473 
 
 Surface and Volume Properties
  Accessible surface: 694.012  Positive charged surface: 374.766  Negative charged surface: 319.246  Volume: 387.375
  Hydrophobic surface: 554.287  Hydrophilic surface: 139.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03876601
PUBCHEM-ZINC06856505