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PUBCHEM-ZINC05831667

 MMsINC code: MMs03405907
Type: Neutral
Formula: C20H28O4
SMILES:   O1CC12C1C(OC2=O)C\C(=C/CC\C(=C\CCC2(OC2C1)C)\C)\C
InChI:   InChI=1/C20H28O4/c1-13-6-4-7-14(2)10-16-15(20(12-22-20)18(21)23-16)11-17-19(3,24-17)9-5-8-13/h7-8,15-17H,4-6,9-12H2,1-3H3/b13-8-,14-7+/t15-,16+,17-,19-,20+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.44 g/mol  logS: -3.51345  SlogP: 3.7013  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.162711  Sterimol/B1: 3.28525  Sterimol/B2: 4.03126  Sterimol/B3: 5.26181
  Sterimol/B4: 5.27361  Sterimol/L: 14.8085 
 
 Surface and Volume Properties
  Accessible surface: 534.314  Positive charged surface: 318.245  Negative charged surface: 216.069  Volume: 335.375
  Hydrophobic surface: 407.289  Hydrophilic surface: 127.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.