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IBS-ZINC00941339

 MMsINC code: MMs01758465
Type: Neutral
Formula: C26H21NO7
SMILES:   O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(OC(=O)C(NC(OCc1ccccc1)=O)C)c2
InChI:   InChI=1/C26H21NO7/c1-16(27-26(31)32-15-17-8-4-2-5-9-17)25(30)33-19-12-20(28)24-21(29)14-22(34-23(24)13-19)18-10-6-3-7-11-18/h2-14,16,28H,15H2,1H3,(H,27,31)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.454 g/mol  logS: -6.8772  SlogP: 4.4951  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0404  Sterimol/B1: 2.59827  Sterimol/B2: 2.87649  Sterimol/B3: 4.80358
  Sterimol/B4: 9.87034  Sterimol/L: 21.5431 
 
 Surface and Volume Properties
  Accessible surface: 767.028  Positive charged surface: 438.017  Negative charged surface: 329.011  Volume: 419.625
  Hydrophobic surface: 577.044  Hydrophilic surface: 189.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.