NCID-ZINC01081059

MMsINC code: MMs02218307

• Type: Neutral
• Formula: C₂₀H₃₀O₅
• SMILES: O1CC(O)\C(=C/CC2C3(C(CCC2=C)C(CO)(C)C(O)CC3)C)\C1=O
• InChI: InChI=1/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15+,16-,17+,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=123.505 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.455 g/mol
• logS: -3.81115
• SlogP: 1.9626
• Reactive groups: 0

Topological Properties

• Globularity: 0.172158
• Sterimol/B1: 2.28221
• Sterimol/B2: 5.04823
• Sterimol/B3: 5.53309
• Sterimol/B4: 6.21059
• Sterimol/L: 14.3758

Surface and Volume Properties

• Accessible surface: 556.08
• Positive charged surface: 400.481
• Negative charged surface: 155.599
• Volume: 342.625
• Hydrophobic surface: 318.176
• Hydrophilic surface: 237.904

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1