NCID-ZINC05922368

MMsINC code: MMs02511179

• Type: Neutral
• Formula: C₂₀H₃₀O₄
• SMILES: O1C2C(CC3OC3(CC\C=C(/CCCC(C)C2O)\C)C)C(=C)C1=O
• InChI: InChI=1/C20H30O4/c1-12-7-5-9-13(2)17(21)18-15(14(3)19(22)23-18)11-16-20(4,24-16)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-/m1/s1

Potential Energy
Epot(MMFF94)=166 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.456 g/mol
• logS: -3.41242
• SlogP: 3.5392
• Reactive groups: 1

Topological Properties

• Globularity: 0.274883
• Sterimol/B1: 2.10365
• Sterimol/B2: 2.38727
• Sterimol/B3: 5.5455
• Sterimol/B4: 8.13138
• Sterimol/L: 12.6125

Surface and Volume Properties

• Accessible surface: 518.509
• Positive charged surface: 334.242
• Negative charged surface: 184.268
• Volume: 341
• Hydrophobic surface: 377.701
• Hydrophilic surface: 140.808

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