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NCID-ZINC05439049

 MMsINC code: MMs02462681
Type: Neutral
Formula: C19H24O9
SMILES:   O1CC12C1OC3C=C(C)C(=O)C(O)C3(COC(=O)C)C2(C)C(OC(=O)C)C1O
InChI:   InChI=1/C19H24O9/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/h5,11,13-16,23-24H,6-7H2,1-4H3/t11-,13-,14+,15+,16-,17-,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.392 g/mol  logS: -1.98027  SlogP: -0.7253  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.416574  Sterimol/B1: 2.11959  Sterimol/B2: 3.11269  Sterimol/B3: 5.96892
  Sterimol/B4: 9.90448  Sterimol/L: 13.5431 
 
 Surface and Volume Properties
  Accessible surface: 575.955  Positive charged surface: 352.288  Negative charged surface: 223.667  Volume: 342.75
  Hydrophobic surface: 377.435  Hydrophilic surface: 198.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.