NCID-ZINC05553188

MMsINC code: MMs02474793

• Type: Neutral
• Formula: C₂₀H₂₆O₅
• SMILES: O1C2C3C(C)(C(OC(=O)\C(=C\C)\C)CC=C3C)C(O)CC2C(=C)C1=O
• InChI: InChI=1/C20H26O5/c1-6-10(2)18(22)24-15-8-7-11(3)16-17-13(12(4)19(23)25-17)9-14(21)20(15,16)5/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6+/t13-,14+,15+,16+,17-,20-/m0/s1

Potential Energy
Epot(MMFF94)=106.364 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.423 g/mol
• logS: -2.71123
• SlogP: 2.6993
• Reactive groups: 0

Topological Properties

• Globularity: 0.0832089
• Sterimol/B1: 2.92192
• Sterimol/B2: 4.08342
• Sterimol/B3: 4.71111
• Sterimol/B4: 6.26644
• Sterimol/L: 16.9384

Surface and Volume Properties

• Accessible surface: 573.041
• Positive charged surface: 348.988
• Negative charged surface: 224.054
• Volume: 335
• Hydrophobic surface: 380.942
• Hydrophilic surface: 192.099

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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