IBS-ZINC05091244

MMsINC code: MMs01921657

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₅
• SMILES: o1cccc1\C=C(/NC(=O)\C=C\c1ccccc1)\C(=O)NCCCCCC(O)=O
• InChI: InChI=1/C22H24N2O5/c25-20(13-12-17-8-3-1-4-9-17)24-19(16-18-10-7-15-29-18)22(28)23-14-6-2-5-11-21(26)27/h1,3-4,7-10,12-13,15-16H,2,5-6,11,14H2,(H,23,28)(H,24,25)(H,26,27)/b13-12+,19-16+

Potential Energy
Epot(MMFF94)=65.8201 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.443 g/mol
• logS: -4.78331
• SlogP: 3.2113
• Reactive groups: 0

Topological Properties

• Globularity: 0.0333937
• Sterimol/B1: 3.33904
• Sterimol/B2: 3.94891
• Sterimol/B3: 4.0976
• Sterimol/B4: 10.3328
• Sterimol/L: 19.8833

Surface and Volume Properties

• Accessible surface: 732.284
• Positive charged surface: 434.758
• Negative charged surface: 297.526
• Volume: 384.625
• Hydrophobic surface: 560.182
• Hydrophilic surface: 172.102

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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