PUBCHEM-ZINC06201929

MMsINC code: MMs03609482

• Type: Neutral
• Formula: C₂₀H₃₆O₆
• SMILES: OC1CC(O)C(\C=C\C(O)CCCC(O)C)C1CCCCCCC(O)=O
• InChI: InChI=1/C20H36O6/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/h11-12,14-19,21-24H,2-10,13H2,1H3,(H,25,26)/b12-11+/t14-,15+,16-,17-,18+,19-/m1/s1

Potential Energy
Epot(MMFF94)=46.3464 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.502 g/mol
• logS: -2.2291
• SlogP: 2.2377
• Reactive groups: 0

Topological Properties

• Globularity: 0.0516573
• Sterimol/B1: 3.30245
• Sterimol/B2: 4.28045
• Sterimol/B3: 6.01945
• Sterimol/B4: 9.29863
• Sterimol/L: 18.9103

Surface and Volume Properties

• Accessible surface: 728.682
• Positive charged surface: 564.981
• Negative charged surface: 163.701
• Volume: 383.625
• Hydrophobic surface: 433.268
• Hydrophilic surface: 295.414

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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