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ASINEX-ZINC00712085

 MMsINC code: MMs00151873
Type: Neutral
Formula: C25H30O5
SMILES:   O1C2=C(C(C3=C1CC(CC3=O)(C)C)c1cc(OCC)c(O)cc1)C(=O)CC(C2)(C)C
InChI:   InChI=1/C25H30O5/c1-6-29-18-9-14(7-8-15(18)26)21-22-16(27)10-24(2,3)12-19(22)30-20-13-25(4,5)11-17(28)23(20)21/h7-9,21,26H,6,10-13H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.51 g/mol  logS: -5.91442  SlogP: 5.1911  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.221437  Sterimol/B1: 2.70389  Sterimol/B2: 5.9689  Sterimol/B3: 6.0338
  Sterimol/B4: 8.3729  Sterimol/L: 14.2002 
 
 Surface and Volume Properties
  Accessible surface: 657.217  Positive charged surface: 459.573  Negative charged surface: 197.645  Volume: 399.625
  Hydrophobic surface: 465.843  Hydrophilic surface: 191.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.