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IBS-ZINC02094270

 MMsINC code: MMs01783092
Type: Neutral
Formula: C33H26N2O7
SMILES:   O1c2cc(OC(=O)C(NC(OCc3ccccc3)=O)Cc3c4c([nH]c3)cccc4)ccc2-c2c
(cc(OC)cc2)C1=O
InChI:   InChI=1/C33H26N2O7/c1-39-22-11-13-25-26-14-12-23(17-30(26)42-31(36)27(25)16-22)41-32(37)29(15-21-18-34-28-10-6-5-9-24(21)28)35-33(38)40-19-20-7-3-2-4-8-20/h2-14,16-18,29,34H,15,19H2,1H3,(H,35,38)/t29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 562.578 g/mol  logS: -9.22466  SlogP: 6.08557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447509  Sterimol/B1: 2.76832  Sterimol/B2: 5.99691  Sterimol/B3: 6.36847
  Sterimol/B4: 7.07101  Sterimol/L: 23.3437 
 
 Surface and Volume Properties
  Accessible surface: 842.558  Positive charged surface: 497.707  Negative charged surface: 332.416  Volume: 513.5
  Hydrophobic surface: 656.438  Hydrophilic surface: 186.12
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.