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IBS-ZINC02139125

 MMsINC code: MMs01794515
Type: Neutral
Formula: C29H27NO7
SMILES:   O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(OC(=O)C(NC(OC(C)(C)C)=O)Cc1cc
ccc1)c2
InChI:   InChI=1/C29H27NO7/c1-29(2,3)37-28(34)30-21(14-18-10-6-4-7-11-18)27(33)35-20-15-22(31)26-23(32)17-24(36-25(26)16-20)19-12-8-5-9-13-19/h4-13,15-17,21,31H,14H2,1-3H3,(H,30,34)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.535 g/mol  logS: -7.59309  SlogP: 5.04977  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0891583  Sterimol/B1: 2.70126  Sterimol/B2: 4.80935  Sterimol/B3: 6.05253
  Sterimol/B4: 10.6273  Sterimol/L: 20.8902 
 
 Surface and Volume Properties
  Accessible surface: 795.705  Positive charged surface: 468.081  Negative charged surface: 327.624  Volume: 468.25
  Hydrophobic surface: 612.399  Hydrophilic surface: 183.306
 
 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.