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SIAL-ZINC05315909

 MMsINC code: MMs03929052
Type: Tautomer
Formula: C26H21NO6
SMILES:   O1C(c2c(cccc2)C1=O)/C(=C(/O)\c1ccccc1O)/C(=O)C(=O)Nc1c(cccc1
C)C
InChI:   InChI=1/C26H21NO6/c1-14-8-7-9-15(2)21(14)27-25(31)23(30)20(22(29)18-12-5-6-13-19(18)28)24-16-10-3-4-11-17(16)26(32)33-24/h3-13,24,28-29H,1-2H3,(H,27,31)/b22-20-/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.455 g/mol  logS: -6.13317  SlogP: 4.49314  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.198094  Sterimol/B1: 2.45386  Sterimol/B2: 4.20254  Sterimol/B3: 6.79081
  Sterimol/B4: 8.89784  Sterimol/L: 15.4307 
 
 Surface and Volume Properties
  Accessible surface: 650.749  Positive charged surface: 356.175  Negative charged surface: 294.574  Volume: 405.75
  Hydrophobic surface: 513.807  Hydrophilic surface: 136.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs03929048
SIAL-ZINC05315909