NCID-ZINC05811316

MMsINC code: MMs02500737

• Type: Neutral
• Formula: C₂₂H₃₆O₄
• SMILES: O(C(=O)C)C1C2C(\C=C/C(CC(O)\C=C(\C1)/C)C)(CCC2C(O)(C)C)C
• InChI: InChI=1/C22H36O4/c1-14-7-9-22(6)10-8-18(21(4,5)25)20(22)19(26-16(3)23)13-15(2)12-17(24)11-14/h7,9,12,14,17-20,24-25H,8,10-11,13H2,1-6H3/b9-7+,15-12+/t14-,17-,18+,19-,20-,22+/m1/s1

Potential Energy
Epot(MMFF94)=87.3835 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.526 g/mol
• logS: -3.51731
• SlogP: 4.0148
• Reactive groups: 0

Topological Properties

• Globularity: 0.191829
• Sterimol/B1: 2.58034
• Sterimol/B2: 2.84761
• Sterimol/B3: 5.37605
• Sterimol/B4: 8.16701
• Sterimol/L: 14.4848

Surface and Volume Properties

• Accessible surface: 584.757
• Positive charged surface: 419.701
• Negative charged surface: 165.056
• Volume: 391.875
• Hydrophobic surface: 424.802
• Hydrophilic surface: 159.955

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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