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NCID-ZINC05849900

 MMsINC code: MMs02507597
Type: Neutral
Formula: C33H33NO9
SMILES:   O1C(c2noc(C(OC)=O)c2C(OC)=O)C(OC1(C)C)C(O)COC(c1ccccc1)(c1cc
ccc1)c1ccccc1
InChI:   InChI=1/C33H33NO9/c1-32(2)41-27(29(42-32)26-25(30(36)38-3)28(43-34-26)31(37)39-4)24(35)20-40-33(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19,24,27,29,35H,20H2,1-4H3/t24-,27+,29-/m1/s1

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Potential Energy
Epot(MMFF94)=226.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 587.625 g/mol  logS: -7.46239  SlogP: 5.217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28933  Sterimol/B1: 2.67069  Sterimol/B2: 3.24165  Sterimol/B3: 8.55578
  Sterimol/B4: 11.6179  Sterimol/L: 15.8613 
 
 Surface and Volume Properties
  Accessible surface: 899.738  Positive charged surface: 574.247  Negative charged surface: 325.491  Volume: 543.5
  Hydrophobic surface: 755.791  Hydrophilic surface: 143.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.