NCID-ZINC05201563

MMsINC code: MMs02447561

• Type: Neutral
• Formula: C₂₂H₄₂O₈
• SMILES: O1C(C)C(O)C(O)C(O)C1OC(CCCCCCCC(O)CC(O)=O)CCCCC
• InChI: InChI=1/C22H42O8/c1-3-4-8-12-17(30-22-21(28)20(27)19(26)15(2)29-22)13-10-7-5-6-9-11-16(23)14-18(24)25/h15-17,19-23,26-28H,3-14H2,1-2H3,(H,24,25)/t15-,16+,17-,19+,20+,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=78.9634 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 434.57 g/mol
• logS: -3.72758
• SlogP: 2.3457
• Reactive groups: 0

Topological Properties

• Globularity: 0.0416954
• Sterimol/B1: 2.34783
• Sterimol/B2: 3.96449
• Sterimol/B3: 4.32808
• Sterimol/B4: 9.13471
• Sterimol/L: 24.1687

Surface and Volume Properties

• Accessible surface: 804.047
• Positive charged surface: 618.822
• Negative charged surface: 185.225
• Volume: 437.125
• Hydrophobic surface: 518.201
• Hydrophilic surface: 285.846

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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