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PUBCHEM-ZINC06032317

 MMsINC code: MMs03505029
Type: Neutral
Formula: C20H24O5
SMILES:   O1C2(CCC34C(CCC=C3C(OC4)=O)C2(CC1C1=CC(OC1)=O)C)C
InChI:   InChI=1/C20H24O5/c1-18-9-14(12-8-16(21)23-10-12)25-19(18,2)6-7-20-11-24-17(22)13(20)4-3-5-15(18)20/h4,8,14-15H,3,5-7,9-11H2,1-2H3/t14-,15-,18+,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.407 g/mol  logS: -3.95312  SlogP: 2.6969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28025  Sterimol/B1: 2.42003  Sterimol/B2: 2.67917  Sterimol/B3: 5.94471
  Sterimol/B4: 7.73905  Sterimol/L: 14.1126 
 
 Surface and Volume Properties
  Accessible surface: 512.457  Positive charged surface: 302.792  Negative charged surface: 209.665  Volume: 317.375
  Hydrophobic surface: 298.241  Hydrophilic surface: 214.216
 
 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.