NCID-ZINC05574811

MMsINC code: MMs02477181

• Type: Neutral
• Formula: C₂₂H₃₀O₇
• SMILES: O1C2\C=C(/CC\C=C(\CC(O)C2C(=C)C1=O)/COC(=O)C(CC)C)\COC(=O)C
• InChI: InChI=1/C22H30O7/c1-5-13(2)21(25)28-12-16-7-6-8-17(11-27-15(4)23)10-19-20(18(24)9-16)14(3)22(26)29-19/h7,10,13,18-20,24H,3,5-6,8-9,11-12H2,1-2,4H3/b16-7+,17-10-/t13-,18+,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=147.891 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.475 g/mol
• logS: -3.096
• SlogP: 2.6342
• Reactive groups: 0

Topological Properties

• Globularity: 0.0779042
• Sterimol/B1: 3.18344
• Sterimol/B2: 4.75389
• Sterimol/B3: 4.85746
• Sterimol/B4: 7.33402
• Sterimol/L: 19.5568

Surface and Volume Properties

• Accessible surface: 688.854
• Positive charged surface: 433.43
• Negative charged surface: 255.424
• Volume: 386
• Hydrophobic surface: 437.564
• Hydrophilic surface: 251.29

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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