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PUBCHEM-ZINC06613828

 MMsINC code: MMs03818911
Type: Neutral
Formula: C19H22O8
SMILES:   O1C2\C=C\3/CCC4OC4(CC(OC(=O)C(CO)=C)C2C(=C)C1=O)C(OC/3)O
InChI:   InChI=1/C19H22O8/c1-9(7-20)16(21)26-13-6-19-14(27-19)4-3-11(8-24-18(19)23)5-12-15(13)10(2)17(22)25-12/h5,12-15,18,20,23H,1-4,6-8H2/b11-5-/t12-,13+,14-,15-,18-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=108.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.377 g/mol  logS: -2.33216  SlogP: 0.141  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.379631  Sterimol/B1: 2.56917  Sterimol/B2: 4.08644  Sterimol/B3: 4.31707
  Sterimol/B4: 8.6199  Sterimol/L: 12.0047 
 
 Surface and Volume Properties
  Accessible surface: 530.088  Positive charged surface: 306.303  Negative charged surface: 223.785  Volume: 334
  Hydrophobic surface: 242.685  Hydrophilic surface: 287.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.