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NCID-ZINC01650803

 MMsINC code: MMs02290413
Type: Neutral
Formula: C24H28O6
SMILES:   O1c2c(C3Oc4cc(OC)c(O)cc4C3C1(C)C)c(OC)cc1OC(CCc12)(C)C
InChI:   InChI=1/C24H28O6/c1-23(2)8-7-12-16(29-23)11-18(27-6)19-21(12)30-24(3,4)20-13-9-14(25)17(26-5)10-15(13)28-22(19)20/h9-11,20,22,25H,7-8H2,1-6H3/t20-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.482 g/mol  logS: -4.94448  SlogP: 4.99677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759792  Sterimol/B1: 2.71543  Sterimol/B2: 4.82254  Sterimol/B3: 5.6362
  Sterimol/B4: 6.3502  Sterimol/L: 17.8104 
 
 Surface and Volume Properties
  Accessible surface: 663.482  Positive charged surface: 502.511  Negative charged surface: 160.971  Volume: 389.25
  Hydrophobic surface: 522.021  Hydrophilic surface: 141.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.