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NCID-ZINC05410033

 MMsINC code: MMs02459834
Type: Neutral
Formula: C20H28O6
SMILES:   O1C(\C=C(\CO)/C)C(C(OC(=O)\C(=C/C)\C)C\C(=C/CO)\C)C(=C)C1=O
InChI:   InChI=1/C20H28O6/c1-6-14(4)19(23)25-16(9-12(2)7-8-21)18-15(5)20(24)26-17(18)10-13(3)11-22/h6-7,10,16-18,21-22H,5,8-9,11H2,1-4H3/b12-7+,13-10+,14-6-/t16-,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.438 g/mol  logS: -2.49743  SlogP: 2.2295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.46706  Sterimol/B1: 2.70575  Sterimol/B2: 5.00343  Sterimol/B3: 5.27939
  Sterimol/B4: 8.37844  Sterimol/L: 12.7719 
 
 Surface and Volume Properties
  Accessible surface: 570.29  Positive charged surface: 381.343  Negative charged surface: 188.947  Volume: 361.75
  Hydrophobic surface: 379.13  Hydrophilic surface: 191.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.