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IBS-ZINC02150037

 MMsINC code: MMs01795729
Type: Neutral
Formula: C32H30N2O6
SMILES:   O1c2c(ccc(OC(=O)C(NC(OC(C)(C)C)=O)Cc3c4c([nH]c3)cccc4)c2C)C(
=CC1=O)c1ccccc1
InChI:   InChI=1/C32H30N2O6/c1-19-27(15-14-23-24(17-28(35)39-29(19)23)20-10-6-5-7-11-20)38-30(36)26(34-31(37)40-32(2,3)4)16-21-18-33-25-13-9-8-12-22(21)25/h5-15,17-18,26,33H,16H2,1-4H3,(H,34,37)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.6 g/mol  logS: -8.40541  SlogP: 5.68568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106849  Sterimol/B1: 3.06455  Sterimol/B2: 4.19834  Sterimol/B3: 7.98188
  Sterimol/B4: 8.15204  Sterimol/L: 20.9917 
 
 Surface and Volume Properties
  Accessible surface: 819.586  Positive charged surface: 484.334  Negative charged surface: 332.338  Volume: 509.125
  Hydrophobic surface: 619.822  Hydrophilic surface: 199.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.