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NCID-ZINC05430650

 MMsINC code: MMs02460783
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.379 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: 0.363614  Sterimol/B1: 2.65817  Sterimol/B2: 4.11146  Sterimol/B3: 4.82622
  Sterimol/B4: 8.11073  Sterimol/L: 13.1214 
 
 Surface and Volume Properties
  Accessible surface: 554.686  Positive charged surface: 365.074  Negative charged surface: 189.611  Volume: 363
  Hydrophobic surface: 364.85  Hydrophilic surface: 189.836
 
 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.