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IBS-ZINC02147930

 MMsINC code: MMs01795334
Type: Neutral
Formula: C30H28N2O7
SMILES:   O1c2cc(OC(=O)C(NC(OC(C)(C)C)=O)Cc3c4c([nH]c3)cccc4)ccc2-c2c(
cc(OC)cc2)C1=O
InChI:   InChI=1/C30H28N2O7/c1-30(2,3)39-29(35)32-25(13-17-16-31-24-8-6-5-7-20(17)24)28(34)37-19-10-12-22-21-11-9-18(36-4)14-23(21)27(33)38-26(22)15-19/h5-12,14-16,25,31H,13H2,1-4H3,(H,32,35)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.561 g/mol  logS: -8.43839  SlogP: 5.41747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489615  Sterimol/B1: 3.87912  Sterimol/B2: 3.92169  Sterimol/B3: 5.47152
  Sterimol/B4: 8.69689  Sterimol/L: 23.0832 
 
 Surface and Volume Properties
  Accessible surface: 800.429  Positive charged surface: 484.568  Negative charged surface: 302.124  Volume: 486.625
  Hydrophobic surface: 580.556  Hydrophilic surface: 219.873
 
 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.