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CHEMBRIDGE-ZINC04010516

 MMsINC code: MMs00758861
Type: Neutral
Formula: C24H32O6
SMILES:   O1C2(CCC1=O)CCC1C3C(C4(C(CC3C(OC)=O)=CC(=O)CC4)C)C(O)CC12C
InChI:   InChI=1/C24H32O6/c1-22-7-4-14(25)10-13(22)11-15(21(28)29-3)19-16-5-8-24(9-6-18(27)30-24)23(16,2)12-17(26)20(19)22/h10,15-17,19-20,26H,4-9,11-12H2,1-3H3/t15-,16-,17-,19+,20+,22-,23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.514 g/mol  logS: -2.98518  SlogP: 2.964  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.180489  Sterimol/B1: 2.17139  Sterimol/B2: 5.17546  Sterimol/B3: 5.75665
  Sterimol/B4: 6.80172  Sterimol/L: 14.9899 
 
 Surface and Volume Properties
  Accessible surface: 593.481  Positive charged surface: 408.709  Negative charged surface: 184.773  Volume: 392
  Hydrophobic surface: 416.712  Hydrophilic surface: 176.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.