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NCID-ZINC05327857

 MMsINC code: MMs02451163
Type: Neutral
Formula: C19H26O8
SMILES:   O1CC12C1OC3C=C(C)C(O)CC3(COC(=O)C)C2(C)C(OC(=O)C)C1O
InChI:   InChI=1/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,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)=157.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.409 g/mol  logS: -1.85069  SlogP: 0.0957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.280716  Sterimol/B1: 2.53066  Sterimol/B2: 3.24146  Sterimol/B3: 5.28641
  Sterimol/B4: 8.94158  Sterimol/L: 13.96 
 
 Surface and Volume Properties
  Accessible surface: 552.802  Positive charged surface: 338.649  Negative charged surface: 214.153  Volume: 341.875
  Hydrophobic surface: 362.953  Hydrophilic surface: 189.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.