AURORAFEINCHEMIE-ZINC04028166

MMsINC code: MMs00462623

• Type: Neutral
• Formula: C₂₄H₄₁NO₅
• SMILES: O=C1CCC(\C=C\C(O)CCCCC)C1CCCCCCC(=O)NCCCC(O)=O
• InChI: InChI=1/C24H41NO5/c1-2-3-6-10-20(26)16-14-19-15-17-22(27)21(19)11-7-4-5-8-12-23(28)25-18-9-13-24(29)30/h14,16,19-21,26H,2-13,15,17-18H2,1H3,(H,25,28)(H,29,30)/b16-14+/t19-,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=25.0583 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.594 g/mol
• logS: -4.12852
• SlogP: 4.4007
• Reactive groups: 0

Topological Properties

• Globularity: 0.016415
• Sterimol/B1: 2.31015
• Sterimol/B2: 2.72794
• Sterimol/B3: 4.06811
• Sterimol/B4: 9.68344
• Sterimol/L: 29.4932

Surface and Volume Properties

• Accessible surface: 853.377
• Positive charged surface: 641.258
• Negative charged surface: 212.119
• Volume: 449.125
• Hydrophobic surface: 601.629
• Hydrophilic surface: 251.748

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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