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PUBCHEM-ZINC01538321

 MMsINC code: MMs02813984
Type: Neutral
Formula: C29H31NO9
SMILES:   O1c2c(OC1)ccc(C(Oc1ccccc1C)=O)c2-c1c(OC)c(OC)c(OC)cc1C(=O)NC
(CO)(C)C
InChI:   InChI=1/C29H31NO9/c1-16-9-7-8-10-19(16)39-28(33)17-11-12-20-24(38-15-37-20)22(17)23-18(27(32)30-29(2,3)14-31)13-21(34-4)25(35-5)26(23)36-6/h7-13,31H,14-15H2,1-6H3,(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.565 g/mol  logS: -6.79004  SlogP: 4.13642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.562962  Sterimol/B1: 5.92802  Sterimol/B2: 6.56009  Sterimol/B3: 7.42025
  Sterimol/B4: 7.9463  Sterimol/L: 15.2637 
 
 Surface and Volume Properties
  Accessible surface: 786.99  Positive charged surface: 583.248  Negative charged surface: 203.463  Volume: 498.25
  Hydrophobic surface: 638.955  Hydrophilic surface: 148.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.