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NCID-ZINC05759407

 MMsINC code: MMs02495384
Type: Neutral
Formula: C19H26O6
SMILES:   O1C2C3C(C4(C(C2)C(CC(O)C4=O)C)C)C(O)C(=O)C(C3CC1=O)C
InChI:   InChI=1/C19H26O6/c1-7-4-11(20)18(24)19(3)10(7)6-12-14-9(5-13(21)25-12)8(2)16(22)17(23)15(14)19/h7-12,14-15,17,20,23H,4-6H2,1-3H3/t7-,8-,9-,10+,11+,12+,14+,15+,17+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.411 g/mol  logS: -2.2014  SlogP: 0.7262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.340926  Sterimol/B1: 3.73365  Sterimol/B2: 4.00274  Sterimol/B3: 4.31734
  Sterimol/B4: 6.78702  Sterimol/L: 11.7473 
 
 Surface and Volume Properties
  Accessible surface: 497.424  Positive charged surface: 319.835  Negative charged surface: 177.589  Volume: 313.375
  Hydrophobic surface: 272.709  Hydrophilic surface: 224.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.