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NCID-ZINC05430651

 MMsINC code: MMs02460784
Type: Neutral
Formula: C22H28O7
SMILES:   O1CC23C(C(C)(C)C(OC(=O)C)CC2OC(=O)C24C3CCC(C2)C(=C)C4=O)C1O
InChI:   InChI=1/C22H28O7/c1-10-12-5-6-13-21(8-12,17(10)24)19(26)29-15-7-14(28-11(2)23)20(3,4)16-18(25)27-9-22(13,15)16/h12-16,18,25H,1,5-9H2,2-4H3/t12-,13-,14-,15-,16+,18+,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.459 g/mol  logS: -3.3468  SlogP: 1.7662  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.271561  Sterimol/B1: 2.51931  Sterimol/B2: 4.15613  Sterimol/B3: 5.02188
  Sterimol/B4: 8.80963  Sterimol/L: 14.4571 
 
 Surface and Volume Properties
  Accessible surface: 560.957  Positive charged surface: 345.505  Negative charged surface: 215.451  Volume: 362.25
  Hydrophobic surface: 339.337  Hydrophilic surface: 221.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.