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PUBCHEM-ZINC05922001

 MMsINC code: MMs03444327
Type: Neutral
Formula: C21H30O5
SMILES:   OC1(CC=C(C)C)C(=O)C(CC=C(C)C)C(=O)C(C(=O)C(CC)C)=C1O
InChI:   InChI=1/C21H30O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h8,10,14-15,25-26H,7,9,11H2,1-6H3/t14-,15+,21-/m1/s1

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Potential Energy
Epot(MMFF94)=112.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.466 g/mol  logS: -4.42123  SlogP: 3.6254  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121443  Sterimol/B1: 3.30317  Sterimol/B2: 5.13072  Sterimol/B3: 6.67596
  Sterimol/B4: 7.48817  Sterimol/L: 15.4038 
 
 Surface and Volume Properties
  Accessible surface: 651.84  Positive charged surface: 401.969  Negative charged surface: 249.872  Volume: 367.875
  Hydrophobic surface: 455.307  Hydrophilic surface: 196.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.