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NCID-ZINC05663566

 MMsINC code: MMs02484418
Type: Neutral
Formula: C24H28O9
SMILES:   O1c2c(cc3OCOc3c2)C(C(C(OCC)=O)C1(OC)C)c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C24H28O9/c1-7-30-23(25)21-20(13-8-18(26-3)22(28-5)19(9-13)27-4)14-10-16-17(32-12-31-16)11-15(14)33-24(21,2)29-6/h8-11,20-21H,7,12H2,1-6H3/t20-,21+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.479 g/mol  logS: -4.3855  SlogP: 3.5073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.41635  Sterimol/B1: 2.53955  Sterimol/B2: 2.53987  Sterimol/B3: 8.72286
  Sterimol/B4: 10.5164  Sterimol/L: 14.7625 
 
 Surface and Volume Properties
  Accessible surface: 686.254  Positive charged surface: 551.44  Negative charged surface: 134.814  Volume: 420.375
  Hydrophobic surface: 553.79  Hydrophilic surface: 132.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.