PUBCHEM-ZINC05922913

MMsINC code: MMs03444795

• Type: Neutral
• Formula: C₂₀H₃₄O₆
• SMILES: OC1CC(=O)C(CCCCCCC(O)=O)C1\C=C\C(O)CCC(O)CC
• InChI: InChI=1/C20H34O6/c1-2-14(21)9-10-15(22)11-12-17-16(18(23)13-19(17)24)7-5-3-4-6-8-20(25)26/h11-12,14-17,19,21-22,24H,2-10,13H2,1H3,(H,25,26)/b12-11+/t14-,15-,16+,17+,19+/m0/s1

Potential Energy
Epot(MMFF94)=34.4706 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.486 g/mol
• logS: -2.12329
• SlogP: 2.4459
• Reactive groups: 0

Topological Properties

• Globularity: 0.0299777
• Sterimol/B1: 3.17883
• Sterimol/B2: 3.35457
• Sterimol/B3: 3.86378
• Sterimol/B4: 8.51939
• Sterimol/L: 22.8042

Surface and Volume Properties

• Accessible surface: 722.428
• Positive charged surface: 532.614
• Negative charged surface: 189.814
• Volume: 376.625
• Hydrophobic surface: 439.847
• Hydrophilic surface: 282.581

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