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NCID-ZINC05765535

 MMsINC code: MMs02496501
Type: Neutral
Formula: C29H26O10
SMILES:   O1CC2C(C(c3c(C2)c(OC(=O)C(O)c2ccccc2)c2OCOc2c3)c2cc(OC)c(O)c
(OC)c2)C1=O
InChI:   InChI=1/C29H26O10/c1-34-19-9-15(10-20(35-2)25(19)31)22-17-11-21-27(38-13-37-21)26(18(17)8-16-12-36-28(32)23(16)22)39-29(33)24(30)14-6-4-3-5-7-14/h3-7,9-11,16,22-24,30-31H,8,12-13H2,1-2H3/t16-,22+,23+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.517 g/mol  logS: -5.24149  SlogP: 3.34977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155336  Sterimol/B1: 2.23372  Sterimol/B2: 5.07134  Sterimol/B3: 6.30239
  Sterimol/B4: 7.80112  Sterimol/L: 18.8093 
 
 Surface and Volume Properties
  Accessible surface: 780.179  Positive charged surface: 548.009  Negative charged surface: 232.17  Volume: 469
  Hydrophobic surface: 553.366  Hydrophilic surface: 226.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.