PUBCHEM-ZINC04102250

MMsINC code: MMs03091759

• Type: Neutral
• Formula: C₁₉H₂₂O₅
• SMILES: O1C23C(C(C)(C(O)C=C2)C1=O)C(C12CC(C(C1)CCC23)=C)C(O)=O
• InChI: InChI=1/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1

Potential Energy
Epot(MMFF94)=89.2271 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.38 g/mol
• logS: -3.17709
• SlogP: 1.9122
• Reactive groups: 0

Topological Properties

• Globularity: 0.202283
• Sterimol/B1: 3.58258
• Sterimol/B2: 4.26749
• Sterimol/B3: 4.74384
• Sterimol/B4: 5.8731
• Sterimol/L: 13.2297

Surface and Volume Properties

• Accessible surface: 498.455
• Positive charged surface: 317.972
• Negative charged surface: 180.483
• Volume: 300.375
• Hydrophobic surface: 270.804
• Hydrophilic surface: 227.651

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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