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PUBCHEM-ZINC06856503

 MMsINC code: MMs03876596
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)=160.11 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: 0.0886836  Sterimol/B1: 2.42555  Sterimol/B2: 5.91948  Sterimol/B3: 6.18229
  Sterimol/B4: 6.85943  Sterimol/L: 17.3028 
 
 Surface and Volume Properties
  Accessible surface: 673.474  Positive charged surface: 363.591  Negative charged surface: 309.883  Volume: 386.25
  Hydrophobic surface: 523.661  Hydrophilic surface: 149.813
 
 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


MMs03876597
PUBCHEM-ZINC06856503