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PUBCHEM-ZINC05132531

 MMsINC code: MMs03207489
Type: Neutral
Formula: C20H28O5
SMILES:   O1C2C(=C(C)C1=O)C(O)C1(C(CCC(OC(=O)\C(=C/C)\C)C1C)C2)C
InChI:   InChI=1/C20H28O5/c1-6-10(2)18(22)24-14-8-7-13-9-15-16(11(3)19(23)25-15)17(21)20(13,5)12(14)4/h6,12-15,17,21H,7-9H2,1-5H3/b10-6-/t12-,13+,14+,15+,17+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.439 g/mol  logS: -3.39008  SlogP: 2.9233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225941  Sterimol/B1: 3.96644  Sterimol/B2: 4.11919  Sterimol/B3: 5.2836
  Sterimol/B4: 5.62281  Sterimol/L: 13.9966 
 
 Surface and Volume Properties
  Accessible surface: 541.902  Positive charged surface: 348.107  Negative charged surface: 193.795  Volume: 336.875
  Hydrophobic surface: 392.081  Hydrophilic surface: 149.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.