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NCID-ZINC05616032

 MMsINC code: MMs02480730
Type: Neutral
Formula: C29H27NO9
SMILES:   O1CC2C(C(c3c(cc4OCOc4c3)C2Nc2cc3OCCOc3cc2)c2cc(OC)c(O)c(OC)c
2)C1=O
InChI:   InChI=1/C29H27NO9/c1-33-23-7-14(8-24(34-2)28(23)31)25-16-10-21-22(39-13-38-21)11-17(16)27(18-12-37-29(32)26(18)25)30-15-3-4-19-20(9-15)36-6-5-35-19/h3-4,7-11,18,25-27,30-31H,5-6,12-13H2,1-2H3/t18-,25+,26+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.533 g/mol  logS: -5.1089  SlogP: 4.0927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210118  Sterimol/B1: 3.42552  Sterimol/B2: 4.08771  Sterimol/B3: 7.75683
  Sterimol/B4: 9.62803  Sterimol/L: 19.5733 
 
 Surface and Volume Properties
  Accessible surface: 773.126  Positive charged surface: 575.083  Negative charged surface: 198.043  Volume: 469.875
  Hydrophobic surface: 568.884  Hydrophilic surface: 204.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.