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PUBCHEM-ZINC05132557

 MMsINC code: MMs03207514
Type: Neutral
Formula: C20H28O5
SMILES:   O1C2CC3(O)CCC(OC(=O)\C(=C/C)\C)C(C)C3(CC2=C(C)C1=O)C
InChI:   InChI=1/C20H28O5/c1-6-11(2)17(21)24-15-7-8-20(23)10-16-14(12(3)18(22)25-16)9-19(20,5)13(15)4/h6,13,15-16,23H,7-10H2,1-5H3/b11-6-/t13-,15-,16-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.439 g/mol  logS: -3.19567  SlogP: 3.0674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168185  Sterimol/B1: 2.118  Sterimol/B2: 4.0593  Sterimol/B3: 5.09708
  Sterimol/B4: 5.77162  Sterimol/L: 15.9602 
 
 Surface and Volume Properties
  Accessible surface: 551.406  Positive charged surface: 357.525  Negative charged surface: 193.88  Volume: 337.125
  Hydrophobic surface: 398.045  Hydrophilic surface: 153.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.