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NCID-ZINC05373299

 MMsINC code: MMs02456709
Type: Neutral
Formula: C19H24O6
SMILES:   O1C2\C=C(/CC\C=C(/C=O)\C(OC(=O)C(C)C)C(O)C2C(=C)C1=O)\C
InChI:   InChI=1/C19H24O6/c1-10(2)18(22)25-17-13(9-20)7-5-6-11(3)8-14-15(16(17)21)12(4)19(23)24-14/h7-10,14-17,21H,4-6H2,1-3H3/b11-8+,13-7-/t14-,15-,16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=147.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.395 g/mol  logS: -2.95014  SlogP: 1.8783  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.462277  Sterimol/B1: 2.14838  Sterimol/B2: 4.01557  Sterimol/B3: 7.7371
  Sterimol/B4: 8.13851  Sterimol/L: 12.9395 
 
 Surface and Volume Properties
  Accessible surface: 551.7  Positive charged surface: 348.299  Negative charged surface: 203.401  Volume: 328.75
  Hydrophobic surface: 332.103  Hydrophilic surface: 219.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.