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CHEMBRIDGE-ZINC02814429

 MMsINC code: MMs00717778
Type: Tautomer
Formula: C27H24N2O4
SMILES:   O(Cc1ccc(cc1)C(O)=O)c1ccc(cc1)\C=C/1\C(\NN(C\1=O)c1ccccc1)=C
/CC
InChI:   InChI=1/C27H24N2O4/c1-2-6-25-24(26(30)29(28-25)22-7-4-3-5-8-22)17-19-11-15-23(16-12-19)33-18-20-9-13-21(14-10-20)27(31)32/h3-17,28H,2,18H2,1H3,(H,31,32)/b24-17+,25-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.499 g/mol  logS: -6.49205  SlogP: 5.4589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573378  Sterimol/B1: 2.08559  Sterimol/B2: 3.61851  Sterimol/B3: 5.28325
  Sterimol/B4: 7.49735  Sterimol/L: 23.6801 
 
 Surface and Volume Properties
  Accessible surface: 745.708  Positive charged surface: 433.24  Negative charged surface: 312.468  Volume: 425.5
  Hydrophobic surface: 561.366  Hydrophilic surface: 184.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00717777
CHEMBRIDGE-ZINC02814429