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PUBCHEM-ZINC06038009

 MMsINC code: MMs03508095
Type: Neutral
Formula: C24H34O6
SMILES:   OC12C3(C=C(C)C1O)C(CC1C(C(C=C(COC(=O)C(C)C)C2O)C3=O)C1(C)C)C
InChI:   InChI=1/C24H34O6/c1-11(2)21(28)30-10-14-8-15-17-16(22(17,5)6)7-13(4)23(20(15)27)9-12(3)18(25)24(23,29)19(14)26/h8-9,11,13,15-19,25-26,29H,7,10H2,1-6H3/t13-,15+,16+,17-,18+,19-,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=252.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.53 g/mol  logS: -4.39838  SlogP: 2.0221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139808  Sterimol/B1: 2.39588  Sterimol/B2: 6.0637  Sterimol/B3: 6.21727
  Sterimol/B4: 6.30543  Sterimol/L: 15.8977 
 
 Surface and Volume Properties
  Accessible surface: 650.522  Positive charged surface: 457.009  Negative charged surface: 193.513  Volume: 405
  Hydrophobic surface: 449.345  Hydrophilic surface: 201.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.