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NCID-ZINC05641778

 MMsINC code: MMs02482496
Type: Neutral
Formula: C24H34O8
SMILES:   O1CC12C1OC3C=C(CCC3(COC(=O)C)C2(C)C(OC(=O)C)C1OC1OCCCC1)C
InChI:   InChI=1/C24H34O8/c1-14-8-9-23(12-28-15(2)25)17(11-14)31-21-19(32-18-7-5-6-10-27-18)20(30-16(3)26)22(23,4)24(21)13-29-24/h11,17-21H,5-10,12-13H2,1-4H3/t17-,18+,19-,20+,21-,22-,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.528 g/mol  logS: -3.68475  SlogP: 2.6758  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.340825  Sterimol/B1: 2.11113  Sterimol/B2: 2.33866  Sterimol/B3: 8.79755
  Sterimol/B4: 9.11957  Sterimol/L: 15.2689 
 
 Surface and Volume Properties
  Accessible surface: 650.881  Positive charged surface: 439.151  Negative charged surface: 211.73  Volume: 421.5
  Hydrophobic surface: 546.053  Hydrophilic surface: 104.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.