PUBCHEM-ZINC03875118

MMsINC code: MMs03082795

• Type: Neutral
• Formula: C₂₀H₃₄O₆
• SMILES: O1C(\C=C/C(O)CCCCC)C(C\C=C/CCCC(O)=O)C(O)CC1O
• InChI: InChI=1/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12-/t15-,16+,17+,18+,20+/m0/s1

Potential Energy
Epot(MMFF94)=63.746 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.486 g/mol
• logS: -3.30323
• SlogP: 2.7694
• Reactive groups: 0

Topological Properties

• Globularity: 0.0781665
• Sterimol/B1: 3.66964
• Sterimol/B2: 3.84606
• Sterimol/B3: 5.40207
• Sterimol/B4: 6.02453
• Sterimol/L: 21.1868

Surface and Volume Properties

• Accessible surface: 699.412
• Positive charged surface: 513.221
• Negative charged surface: 186.191
• Volume: 375.125
• Hydrophobic surface: 407.058
• Hydrophilic surface: 292.354

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