ASINEX-ZINC04026390

MMsINC code: MMs00297259

• Type: Neutral
• Formula: C₂₄H₂₈N₂O₅
• SMILES: O(CC(C)C)c1ccc(cc1)C(=O)N\C(=C/c1ccccc1)\C(=O)NCCCC(O)=O
• InChI: InChI=1/C24H28N2O5/c1-17(2)16-31-20-12-10-19(11-13-20)23(29)26-21(15-18-7-4-3-5-8-18)24(30)25-14-6-9-22(27)28/h3-5,7-8,10-13,15,17H,6,9,14,16H2,1-2H3,(H,25,30)(H,26,29)(H,27,28)/b21-15+

Potential Energy
Epot(MMFF94)=103.898 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.497 g/mol
• logS: -4.90351
• SlogP: 3.4733
• Reactive groups: 0

Topological Properties

• Globularity: 0.033299
• Sterimol/B1: 2.77658
• Sterimol/B2: 4.85908
• Sterimol/B3: 5.79259
• Sterimol/B4: 6.84688
• Sterimol/L: 20.9584

Surface and Volume Properties

• Accessible surface: 758.527
• Positive charged surface: 481.319
• Negative charged surface: 277.208
• Volume: 417.625
• Hydrophobic surface: 559.087
• Hydrophilic surface: 199.44

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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