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PUBCHEM-ZINC05292280

 MMsINC code: MMs03234106
Type: Tautomer
Formula: C25H30O6
SMILES:   OC=1CC(CC(=O)C=1C(C1C(=O)CC(CC1=O)(C)C)c1ccc(O)cc1C(=O)C)(C)
C
InChI:   InChI=1/C25H30O6/c1-13(26)16-8-14(27)6-7-15(16)21(22-17(28)9-24(2,3)10-18(22)29)23-19(30)11-25(4,5)12-20(23)31/h6-8,21-22,27,30H,9-12H2,1-5H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.509 g/mol  logS: -4.47459  SlogP: 4.454  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.237698  Sterimol/B1: 2.32124  Sterimol/B2: 3.51364  Sterimol/B3: 6.3824
  Sterimol/B4: 8.71094  Sterimol/L: 13.9895 
 
 Surface and Volume Properties
  Accessible surface: 623.222  Positive charged surface: 383.523  Negative charged surface: 239.699  Volume: 402.5
  Hydrophobic surface: 422.252  Hydrophilic surface: 200.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03234105
PUBCHEM-ZINC05292280