AURORAFEINCHEMIE-ZINC04028832

MMsINC code: MMs00463123

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

Potential Energy
Epot(MMFF94)=43.4032 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.594 g/mol
• logS: -4.78437
• SlogP: 4.099
• Reactive groups: 1

Topological Properties

• Globularity: 0.0144944
• Sterimol/B1: 2.48094
• Sterimol/B2: 2.98339
• Sterimol/B3: 3.7748
• Sterimol/B4: 9.10847
• Sterimol/L: 30.0509

Surface and Volume Properties

• Accessible surface: 864.032
• Positive charged surface: 655.919
• Negative charged surface: 208.113
• Volume: 450
• Hydrophobic surface: 633.723
• Hydrophilic surface: 230.309

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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