MAYBRIDGE-ZINC02559960

MMsINC code: MMs02159673

• Type: Neutral
• Formula: C₁₇H₂₄N₂O₅
• SMILES: O(C(C)(C)C)C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)=O)C
• InChI: InChI=1/C17H24N2O5/c1-11(18-16(23)24-17(2,3)4)14(20)19-13(15(21)22)10-12-8-6-5-7-9-12/h5-9,11,13H,10H2,1-4H3,(H,18,23)(H,19,20)(H,21,22)/t11-,13-/m0/s1

Potential Energy
Epot(MMFF94)=62.6535 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.388 g/mol
• logS: -3.14655
• SlogP: 1.71167
• Reactive groups: 0

Topological Properties

• Globularity: 0.0877659
• Sterimol/B1: 2.12839
• Sterimol/B2: 3.62114
• Sterimol/B3: 5.49435
• Sterimol/B4: 8.05521
• Sterimol/L: 15.3278

Surface and Volume Properties

• Accessible surface: 613.177
• Positive charged surface: 383.905
• Negative charged surface: 229.272
• Volume: 327
• Hydrophobic surface: 393.35
• Hydrophilic surface: 219.827

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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