NCID-ZINC05574661

MMsINC code: MMs02477114

• Type: Neutral
• Formula: C₂₀H₃₀O₄
• SMILES: O1C2CC(C(=C)C1=O)C(O)C\C(=C/CC\C(=C/CCC2(O)C)\C)\C
• InChI: InChI=1/C20H30O4/c1-13-7-5-8-14(2)11-17(21)16-12-18(24-19(22)15(16)3)20(4,23)10-6-9-13/h8-9,16-18,21,23H,3,5-7,10-12H2,1-2,4H3/b13-9+,14-8+/t16-,17-,18-,20-/m1/s1

Potential Energy
Epot(MMFF94)=187.379 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.456 g/mol
• logS: -2.71138
• SlogP: 3.4429
• Reactive groups: 0

Topological Properties

• Globularity: 0.242403
• Sterimol/B1: 2.25591
• Sterimol/B2: 2.98011
• Sterimol/B3: 5.05308
• Sterimol/B4: 7.65548
• Sterimol/L: 12.5075

Surface and Volume Properties

• Accessible surface: 513.122
• Positive charged surface: 329.578
• Negative charged surface: 183.545
• Volume: 342.375
• Hydrophobic surface: 361.516
• Hydrophilic surface: 151.606

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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