PUBCHEM-ZINC05763656

MMsINC code: MMs03377010

• Type: Neutral
• Formula: C₂₀H₃₀O₄
• SMILES: OC(=O)C1=CCCC2C(CC\C(=C/C(O)=O)\C)(C)C(CCC12C)C
• InChI: InChI=1/C20H30O4/c1-13(12-17(21)22)8-10-19(3)14(2)9-11-20(4)15(18(23)24)6-5-7-16(19)20/h6,12,14,16H,5,7-11H2,1-4H3,(H,21,22)(H,23,24)/b13-12+/t14-,16-,19+,20+/m1/s1

Potential Energy
Epot(MMFF94)=117.329 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.456 g/mol
• logS: -6.28007
• SlogP: 4.661
• Reactive groups: 0

Topological Properties

• Globularity: 0.186019
• Sterimol/B1: 2.18871
• Sterimol/B2: 3.83339
• Sterimol/B3: 4.24637
• Sterimol/B4: 8.43733
• Sterimol/L: 14.5827

Surface and Volume Properties

• Accessible surface: 550.435
• Positive charged surface: 354.411
• Negative charged surface: 196.024
• Volume: 337.875
• Hydrophobic surface: 318.675
• Hydrophilic surface: 231.76

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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