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NCID-ZINC05497003

 MMsINC code: MMs02468243
Type: Neutral
Formula: C27H28O9
SMILES:   O1C(C(O)C(O)(C)C(O)C1C)c1c2c(c(OC)cc3-c4c(cc(cc4OC)C)C(Oc23)
=O)c(O)cc1
InChI:   InChI=1/C27H28O9/c1-11-8-15-19(17(9-11)33-4)14-10-18(34-5)21-16(28)7-6-13(20(21)22(14)36-26(15)31)23-25(30)27(3,32)24(29)12(2)35-23/h6-10,12,23-25,28-30,32H,1-5H3/t12-,23-,24+,25+,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=236.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.512 g/mol  logS: -7.09401  SlogP: 3.09872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781951  Sterimol/B1: 2.21991  Sterimol/B2: 4.02465  Sterimol/B3: 4.71934
  Sterimol/B4: 11.9347  Sterimol/L: 15.6044 
 
 Surface and Volume Properties
  Accessible surface: 690.871  Positive charged surface: 482.738  Negative charged surface: 188.117  Volume: 439.375
  Hydrophobic surface: 496.562  Hydrophilic surface: 194.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.