NCID-ZINC05648373

MMsINC code: MMs02482903

• Type: Neutral
• Formula: C₂₀H₃₀O₄
• SMILES: O(C(=O)\C(=C/C)\C)C1CCC2C(CC(C(C)=C)C(=O)C2O)(C)C1C
• InChI: InChI=1/C20H30O4/c1-7-12(4)19(23)24-16-9-8-15-18(22)17(21)14(11(2)3)10-20(15,6)13(16)5/h7,13-16,18,22H,2,8-10H2,1,3-6H3/b12-7-/t13-,14+,15+,16+,18+,20-/m1/s1

Potential Energy
Epot(MMFF94)=124.896 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.456 g/mol
• logS: -3.84207
• SlogP: 3.4428
• Reactive groups: 0

Topological Properties

• Globularity: 0.151968
• Sterimol/B1: 3.17843
• Sterimol/B2: 4.41037
• Sterimol/B3: 4.71467
• Sterimol/B4: 5.64096
• Sterimol/L: 16.2138

Surface and Volume Properties

• Accessible surface: 563.399
• Positive charged surface: 370.304
• Negative charged surface: 193.095
• Volume: 341
• Hydrophobic surface: 408.19
• Hydrophilic surface: 155.209

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