NCID-ZINC05845218

MMsINC code: MMs02506531

• Type: Neutral
• Formula: C₂₀H₃₀O₄
• SMILES: O1C2C3CC(O)C1(CC\C=C(/CCCC(C2OC(=O)C3=C)C)\C)C
• InChI: InChI=1/C20H30O4/c1-12-7-5-9-13(2)17-18-15(14(3)19(22)23-17)11-16(21)20(4,24-18)10-6-8-12/h8,13,15-18,21H,3,5-7,9-11H2,1-2,4H3/b12-8+/t13-,15-,16+,17+,18+,20-/m0/s1

Potential Energy
Epot(MMFF94)=152.939 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.456 g/mol
• logS: -3.41242
• SlogP: 3.5392
• Reactive groups: 0

Topological Properties

• Globularity: 0.158026
• Sterimol/B1: 2.30623
• Sterimol/B2: 2.56166
• Sterimol/B3: 4.41308
• Sterimol/B4: 8.75446
• Sterimol/L: 13.5634

Surface and Volume Properties

• Accessible surface: 518.718
• Positive charged surface: 347.266
• Negative charged surface: 171.453
• Volume: 337.375
• Hydrophobic surface: 355.858
• Hydrophilic surface: 162.86

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