PUBCHEM-ZINC05978192

MMsINC code: MMs03473537

• Type: Neutral
• Formula: C₂₀H₃₄O₅
• SMILES: OC1CC(O)C(\C=C\C(O)CCCCC)C1C\C=C\CCCC(O)=O
• InChI: InChI=1/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4+,13-12+/t15-,16-,17+,18+,19+/m0/s1

Potential Energy
Epot(MMFF94)=50.0769 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.487 g/mol
• logS: -3.03634
• SlogP: 3.0429
• Reactive groups: 0

Topological Properties

• Globularity: 0.0377082
• Sterimol/B1: 2.94526
• Sterimol/B2: 3.24097
• Sterimol/B3: 4.24026
• Sterimol/B4: 7.34608
• Sterimol/L: 22.7683

Surface and Volume Properties

• Accessible surface: 703.258
• Positive charged surface: 536.432
• Negative charged surface: 166.826
• Volume: 372.25
• Hydrophobic surface: 450.635
• Hydrophilic surface: 252.623

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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