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NCID-ZINC05518777

 MMsINC code: MMs02469768
Type: Neutral
Formula: C20H26O5
SMILES:   O1C2C3C(CC(OC(=O)\C(=C\C)\C)C2C(=C)C1=O)(C)C(O)CCC3=C
InChI:   InChI=1/C20H26O5/c1-6-10(2)18(22)24-13-9-20(5)14(21)8-7-11(3)16(20)17-15(13)12(4)19(23)25-17/h6,13-17,21H,3-4,7-9H2,1-2,5H3/b10-6+/t13-,14-,15-,16-,17+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.423 g/mol  logS: -2.89605  SlogP: 2.6993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242231  Sterimol/B1: 2.96236  Sterimol/B2: 3.91086  Sterimol/B3: 4.84516
  Sterimol/B4: 8.12167  Sterimol/L: 14.1342 
 
 Surface and Volume Properties
  Accessible surface: 551.936  Positive charged surface: 335.298  Negative charged surface: 216.638  Volume: 336.25
  Hydrophobic surface: 351.985  Hydrophilic surface: 199.951
 
 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.