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NCID-ZINC05552244

 MMsINC code: MMs02474563
Type: Neutral
Formula: C24H34O7
SMILES:   O(C(=O)C)C1C(C2CC(O)C34C(CCC(C(=C)C3=O)C4O)C2(CC1OC(=O)C)C)(
C)C
InChI:   InChI=1/C24H34O7/c1-11-14-7-8-16-23(6)10-15(30-12(2)25)21(31-13(3)26)22(4,5)17(23)9-18(27)24(16,19(11)28)20(14)29/h14-18,20-21,27,29H,1,7-10H2,2-6H3/t14-,15-,16-,17+,18+,20-,21+,23+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.529 g/mol  logS: -3.30662  SlogP: 2.1792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.225128  Sterimol/B1: 2.48038  Sterimol/B2: 4.53301  Sterimol/B3: 5.0201
  Sterimol/B4: 9.25921  Sterimol/L: 15.6097 
 
 Surface and Volume Properties
  Accessible surface: 618.608  Positive charged surface: 419.04  Negative charged surface: 199.568  Volume: 406.875
  Hydrophobic surface: 418.973  Hydrophilic surface: 199.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.