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NCID-ZINC05641777

 MMsINC code: MMs02482495
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.658 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: 0.365186  Sterimol/B1: 2.44354  Sterimol/B2: 4.84152  Sterimol/B3: 7.75649
  Sterimol/B4: 7.99818  Sterimol/L: 14.7582 
 
 Surface and Volume Properties
  Accessible surface: 634.208  Positive charged surface: 429.766  Negative charged surface: 204.442  Volume: 423.875
  Hydrophobic surface: 526.58  Hydrophilic surface: 107.628
 
 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.