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NCID-ZINC05328360

 MMsINC code: MMs02451494
Type: Neutral
Formula: C25H26O9
SMILES:   O1CC2C(C(c3c(cc4OCOc4c3)C2C(OCC)=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChI:   InChI=1/C25H26O9/c1-5-31-24(26)21-14-9-17-16(33-11-34-17)8-13(14)20(22-15(21)10-32-25(22)27)12-6-18(28-2)23(30-4)19(7-12)29-3/h6-9,15,20-22H,5,10-11H2,1-4H3/t15-,20+,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.474 g/mol  logS: -4.35224  SlogP: 3.0225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289325  Sterimol/B1: 2.12328  Sterimol/B2: 5.13949  Sterimol/B3: 5.59864
  Sterimol/B4: 10.317  Sterimol/L: 16.0406 
 
 Surface and Volume Properties
  Accessible surface: 708.134  Positive charged surface: 560.102  Negative charged surface: 148.032  Volume: 420.75
  Hydrophobic surface: 543.072  Hydrophilic surface: 165.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.