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NCID-ZINC04963710

 MMsINC code: MMs02420358
Type: Neutral
Formula: C29H30O9
SMILES:   O1c2c(c(cc(OC(=O)C)c2OC(=O)C)CC=C(C)C)C(=O)c2c1cc(OC(=O)C)c(
C(C=C)(C)C)c2O
InChI:   InChI=1/C29H30O9/c1-9-29(7,8)24-20(35-15(4)30)13-19-23(26(24)34)25(33)22-18(11-10-14(2)3)12-21(36-16(5)31)27(28(22)38-19)37-17(6)32/h9-10,12-13,34H,1,11H2,2-8H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=223.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.55 g/mol  logS: -9.02626  SlogP: 5.47707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095044  Sterimol/B1: 2.64837  Sterimol/B2: 4.25025  Sterimol/B3: 4.74635
  Sterimol/B4: 11.298  Sterimol/L: 16.7261 
 
 Surface and Volume Properties
  Accessible surface: 823.016  Positive charged surface: 510.217  Negative charged surface: 312.799  Volume: 484.875
  Hydrophobic surface: 613.82  Hydrophilic surface: 209.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.