PUBCHEM-ZINC06201923

MMsINC code: MMs03609474

• Type: Neutral
• Formula: C₂₀H₃₂O₆
• SMILES: OC1CC(=O)C(C\C=C\CCCC(O)=O)C1\C=C\C(O)CCCC(O)C
• InChI: InChI=1/C20H32O6/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/h2,4,11-12,14-17,19,21-22,24H,3,5-10,13H2,1H3,(H,25,26)/b4-2+,12-11+/t14-,15+,16-,17-,19-/m1/s1

Potential Energy
Epot(MMFF94)=39.1974 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.47 g/mol
• logS: -1.58587
• SlogP: 2.2219
• Reactive groups: 0

Topological Properties

• Globularity: 0.0403614
• Sterimol/B1: 3.29641
• Sterimol/B2: 3.43618
• Sterimol/B3: 4.8428
• Sterimol/B4: 8.15538
• Sterimol/L: 20.4889

Surface and Volume Properties

• Accessible surface: 726.193
• Positive charged surface: 519.825
• Negative charged surface: 206.368
• Volume: 372.75
• Hydrophobic surface: 416.394
• Hydrophilic surface: 309.799

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1