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NCID-ZINC01581381

 MMsINC code: MMs02238763
Type: Neutral
Formula: C23H24O8
SMILES:   O1c2c(CC1C(O)(CO)C)c1OC3C(c4cc(OC)c(OC)cc4OC3)C(=O)c1cc2
InChI:   InChI=1/C23H24O8/c1-23(26,10-24)19-7-13-14(30-19)5-4-11-21(25)20-12-6-16(27-2)17(28-3)8-15(12)29-9-18(20)31-22(11)13/h4-6,8,18-20,24,26H,7,9-10H2,1-3H3/t18-,19+,20+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.437 g/mol  logS: -4.0493  SlogP: 1.87047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20467  Sterimol/B1: 4.30021  Sterimol/B2: 4.34228  Sterimol/B3: 6.67902
  Sterimol/B4: 7.17898  Sterimol/L: 15.6439 
 
 Surface and Volume Properties
  Accessible surface: 670.209  Positive charged surface: 506.295  Negative charged surface: 163.914  Volume: 381.25
  Hydrophobic surface: 501.905  Hydrophilic surface: 168.304
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.