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PUBCHEM-ZINC06613274

 MMsINC code: MMs03818333
Type: Neutral
Formula: C19H22O6
SMILES:   O1C2C(C(=C)C1=O)C(OC(=O)C(C)=C)C\C(=C\C(=O)\C=C(/C)\C2O)\C
InChI:   InChI=1/C19H22O6/c1-9(2)18(22)24-14-7-10(3)6-13(20)8-11(4)16(21)17-15(14)12(5)19(23)25-17/h6,8,14-17,21H,1,5,7H2,2-4H3/b10-6-,11-8+/t14-,15-,16+,17+/m1/s1

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Potential Energy
Epot(MMFF94)=132.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.379 g/mol  logS: -2.84976  SlogP: 1.7984  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164672  Sterimol/B1: 2.37268  Sterimol/B2: 4.06203  Sterimol/B3: 4.09874
  Sterimol/B4: 9.50473  Sterimol/L: 14.1216 
 
 Surface and Volume Properties
  Accessible surface: 555.202  Positive charged surface: 300.256  Negative charged surface: 254.947  Volume: 326.75
  Hydrophobic surface: 337.069  Hydrophilic surface: 218.133
 
 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.