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NCID-ZINC04404422

 MMsINC code: MMs02385170
Type: Neutral
Formula: C26H24O10
SMILES:   O1CC2C(Cc3c(cc(OC(=O)C)c(OC(=O)C)c3)C2c2cc(OC(=O)C)c(OC(=O)C
)cc2)C1=O
InChI:   InChI=1/C26H24O10/c1-12(27)33-21-6-5-16(8-22(21)34-13(2)28)25-18-10-24(36-15(4)30)23(35-14(3)29)9-17(18)7-19-20(25)11-32-26(19)31/h5-6,8-10,19-20,25H,7,11H2,1-4H3/t19-,20-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.468 g/mol  logS: -5.05014  SlogP: 2.86497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220476  Sterimol/B1: 2.94841  Sterimol/B2: 5.52676  Sterimol/B3: 7.14691
  Sterimol/B4: 8.43038  Sterimol/L: 17.1979 
 
 Surface and Volume Properties
  Accessible surface: 777.845  Positive charged surface: 449.415  Negative charged surface: 328.43  Volume: 438.5
  Hydrophobic surface: 561.02  Hydrophilic surface: 216.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.