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NCID-ZINC05373304

 MMsINC code: MMs02456710
Type: Neutral
Formula: C19H24O6
SMILES:   O1C2\C=C(/CC\C=C(/C=O)\C(O)C(OC(=O)C(C)C)C2C(=C)C1=O)\C
InChI:   InChI=1/C19H24O6/c1-10(2)18(22)25-17-15-12(4)19(23)24-14(15)8-11(3)6-5-7-13(9-20)16(17)21/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)=149.949 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: 0.300282  Sterimol/B1: 3.09438  Sterimol/B2: 3.40264  Sterimol/B3: 5.50826
  Sterimol/B4: 6.81798  Sterimol/L: 12.1624 
 
 Surface and Volume Properties
  Accessible surface: 519.964  Positive charged surface: 328.873  Negative charged surface: 191.091  Volume: 328.625
  Hydrophobic surface: 315.741  Hydrophilic surface: 204.223
 
 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.