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NCID-ZINC00898707

 MMsINC code: MMs02218004
Type: Neutral
Formula: C19H20O7
SMILES:   O1CC2(C(C3OC(=O)C(C3C(OC(=O)C(CO)=C)C2)=C)C(=C)C1=O)C=C
InChI:   InChI=1/C19H20O7/c1-5-19-6-12(25-16(21)9(2)7-20)13-10(3)18(23)26-15(13)14(19)11(4)17(22)24-8-19/h5,12-15,20H,1-4,6-8H2/t12-,13-,14+,15+,19+/m1/s1

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Potential Energy
Epot(MMFF94)=139.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.362 g/mol  logS: -2.73194  SlogP: 0.8498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215902  Sterimol/B1: 2.22444  Sterimol/B2: 2.92135  Sterimol/B3: 5.06874
  Sterimol/B4: 9.18165  Sterimol/L: 14.003 
 
 Surface and Volume Properties
  Accessible surface: 537.136  Positive charged surface: 277.263  Negative charged surface: 259.874  Volume: 322.5
  Hydrophobic surface: 213.808  Hydrophilic surface: 323.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.