PUBCHEM-ZINC05550708

MMsINC code: MMs03304543

• Type: Neutral
• Formula: C₂₀H₃₄O₆
• SMILES: OC(C(C(O)\C=C\C(O)CCCCC)C\C=C\CCCC(O)=O)CC=O
• InChI: InChI=1/C20H34O6/c1-2-3-6-9-16(22)12-13-18(23)17(19(24)14-15-21)10-7-4-5-8-11-20(25)26/h4,7,12-13,15-19,22-24H,2-3,5-6,8-11,14H2,1H3,(H,25,26)/b7-4+,13-12+/t16-,17+,18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=39.1472 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.486 g/mol
• logS: -2.84372
• SlogP: 2.612
• Reactive groups: 1

Topological Properties

• Globularity: 0.0842809
• Sterimol/B1: 3.45725
• Sterimol/B2: 4.64299
• Sterimol/B3: 5.37381
• Sterimol/B4: 6.65219
• Sterimol/L: 20.9058

Surface and Volume Properties

• Accessible surface: 705.402
• Positive charged surface: 496.976
• Negative charged surface: 208.426
• Volume: 382
• Hydrophobic surface: 402.695
• Hydrophilic surface: 302.707

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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