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PUBCHEM-ZINC05132599

 MMsINC code: MMs03207550
Type: Neutral
Formula: C19H28O6
SMILES:   O1C(=CC(O)=CC1=O)CC(O)C(C(O)\C=C\C(C(O)\C(=C/C)\C)C)C
InChI:   InChI=1/C19H28O6/c1-5-11(2)19(24)12(3)6-7-16(21)13(4)17(22)10-15-8-14(20)9-18(23)25-15/h5-9,12-13,16-17,19-22,24H,10H2,1-4H3/b7-6+,11-5-/t12-,13+,16+,17-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=87.0239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.427 g/mol  logS: -2.32996  SlogP: 2.1364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560545  Sterimol/B1: 2.07946  Sterimol/B2: 3.32559  Sterimol/B3: 4.34455
  Sterimol/B4: 6.39647  Sterimol/L: 19.0347 
 
 Surface and Volume Properties
  Accessible surface: 631.705  Positive charged surface: 382.444  Negative charged surface: 249.262  Volume: 348.5
  Hydrophobic surface: 374.262  Hydrophilic surface: 257.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.