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PUBCHEM-ZINC05766105

 MMsINC code: MMs03379419
Type: Neutral
Formula: C21H30O5
SMILES:   O(C(=O)C1C(C)(C)C1C=C(C)C)C1CC(=O)C(C\C=C\C(O)CO)=C1C
InChI:   InChI=1/C21H30O5/c1-12(2)9-16-19(21(16,4)5)20(25)26-18-10-17(24)15(13(18)3)8-6-7-14(23)11-22/h6-7,9,14,16,18-19,22-23H,8,10-11H2,1-5H3/b7-6+/t14-,16-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.466 g/mol  logS: -3.55378  SlogP: 2.7254  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0556909  Sterimol/B1: 1.969  Sterimol/B2: 3.3091  Sterimol/B3: 4.43404
  Sterimol/B4: 7.07053  Sterimol/L: 20.5028 
 
 Surface and Volume Properties
  Accessible surface: 688.867  Positive charged surface: 469.742  Negative charged surface: 219.125  Volume: 374.625
  Hydrophobic surface: 517.352  Hydrophilic surface: 171.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.