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PUBCHEM-ZINC05497719

 MMsINC code: MMs03287080
Type: Neutral
Formula: C19H26O9
SMILES:   O1CC12C1OC3C=C(C)C(O)C(O)C3(COC(=O)C)C2(C)C(OC(=O)C)C1O
InChI:   InChI=1/C19H26O9/c1-8-5-11-18(6-25-9(2)20,14(24)12(8)22)17(4)15(27-10(3)21)13(23)16(28-11)19(17)7-26-19/h5,11-16,22-24H,6-7H2,1-4H3/t11-,12+,13-,14+,15-,16-,17-,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.408 g/mol  logS: -1.44638  SlogP: -0.9335  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.303249  Sterimol/B1: 2.40141  Sterimol/B2: 4.57313  Sterimol/B3: 6.41514
  Sterimol/B4: 7.63032  Sterimol/L: 14.3496 
 
 Surface and Volume Properties
  Accessible surface: 586.219  Positive charged surface: 373.059  Negative charged surface: 213.16  Volume: 350.75
  Hydrophobic surface: 380.642  Hydrophilic surface: 205.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.