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PUBCHEM-ZINC05767534

 MMsINC code: MMs03380261
Type: Neutral
Formula: C15H22O4
SMILES:   O1CC12C1OC3C=C(CC(O)C3(C)C2(C)C(O)C1)C
InChI:   InChI=1/C15H22O4/c1-8-4-9(16)13(2)11(5-8)19-12-6-10(17)14(13,3)15(12)7-18-15/h5,9-12,16-17H,4,6-7H2,1-3H3/t9-,10-,11-,12-,13+,14-,15+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.337 g/mol  logS: -1.54221  SlogP: 1.0109  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.339509  Sterimol/B1: 3.52412  Sterimol/B2: 4.14539  Sterimol/B3: 4.32615
  Sterimol/B4: 5.26622  Sterimol/L: 11.4934 
 
 Surface and Volume Properties
  Accessible surface: 432.799  Positive charged surface: 293.72  Negative charged surface: 139.079  Volume: 252.875
  Hydrophobic surface: 290.193  Hydrophilic surface: 142.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.