NCID-ZINC05886886

MMsINC code: MMs02510003

• Type: Neutral
• Formula: C₂₀H₃₂O₆
• SMILES: OC1CCC2(C(CCC(=C)C2CC(O)\C(=C/CO)\C(O)=O)C1(CO)C)C
• InChI: InChI=1/C20H32O6/c1-12-4-5-16-19(2,8-6-17(24)20(16,3)11-22)14(12)10-15(23)13(7-9-21)18(25)26/h7,14-17,21-24H,1,4-6,8-11H2,2-3H3,(H,25,26)/b13-7-/t14-,15-,16+,17+,19+,20-/m0/s1

Potential Energy
Epot(MMFF94)=143.074 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.47 g/mol
• logS: -2.74039
• SlogP: 1.4827
• Reactive groups: 0

Topological Properties

• Globularity: 0.116069
• Sterimol/B1: 2.01619
• Sterimol/B2: 5.05196
• Sterimol/B3: 5.71397
• Sterimol/B4: 5.72091
• Sterimol/L: 15.6497

Surface and Volume Properties

• Accessible surface: 582.908
• Positive charged surface: 394.234
• Negative charged surface: 188.674
• Volume: 354.125
• Hydrophobic surface: 262.309
• Hydrophilic surface: 320.599

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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