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NCID-ZINC05641806

 MMsINC code: MMs02482518
Type: Neutral
Formula: C19H26O6
SMILES:   O1CC12C1OC3C=C(CCC3(CO)C2(C)C(OC(=O)C(C)=C)C1O)C
InChI:   InChI=1/C19H26O6/c1-10(2)16(22)25-14-13(21)15-19(9-23-19)17(14,4)18(8-20)6-5-11(3)7-12(18)24-15/h7,12-15,20-21H,1,5-6,8-9H2,2-4H3/t12-,13-,14+,15-,17-,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.411 g/mol  logS: -2.4498  SlogP: 1.1103  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.333682  Sterimol/B1: 2.33968  Sterimol/B2: 3.83806  Sterimol/B3: 4.92388
  Sterimol/B4: 9.46673  Sterimol/L: 12.6475 
 
 Surface and Volume Properties
  Accessible surface: 526.641  Positive charged surface: 355.586  Negative charged surface: 171.055  Volume: 325.625
  Hydrophobic surface: 357.158  Hydrophilic surface: 169.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.