PUBCHEM-ZINC06201925

MMsINC code: MMs03609477

• Type: Neutral
• Formula: C₂₀H₃₄O₆
• SMILES: OC1CC(O)C(\C=C\C(O)CCCC(O)C)C1C\C=C\CCCC(O)=O
• InChI: InChI=1/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-19,21-24H,3,5-10,13H2,1H3,(H,25,26)/b4-2+,12-11+/t14-,15+,16-,17-,18+,19-/m1/s1

Potential Energy
Epot(MMFF94)=60.7554 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.486 g/mol
• logS: -1.69168
• SlogP: 2.0137
• Reactive groups: 0

Topological Properties

• Globularity: 0.0377288
• Sterimol/B1: 3.25954
• Sterimol/B2: 3.63839
• Sterimol/B3: 5.47668
• Sterimol/B4: 7.98009
• Sterimol/L: 20.6076

Surface and Volume Properties

• Accessible surface: 732.019
• Positive charged surface: 553.171
• Negative charged surface: 178.848
• Volume: 380.25
• Hydrophobic surface: 424.434
• Hydrophilic surface: 307.585

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