BACHEM-ZINC02568020

MMsINC code: MMs00484367

• Type: Neutral
• Formula: C₁₃H₂₃N₃O₆
• SMILES: O(C(C)(C)C)C(=O)NC(C(=O)NC(CCC(O)=O)C(=O)N)C
• InChI: InChI=1/C13H23N3O6/c1-7(15-12(21)22-13(2,3)4)11(20)16-8(10(14)19)5-6-9(17)18/h7-8H,5-6H2,1-4H3,(H2,14,19)(H,15,21)(H,16,20)(H,17,18)/t7-,8+/m0/s1

Potential Energy
Epot(MMFF94)=39.6434 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 317.342 g/mol
• logS: -1.67943
• SlogP: -0.2655
• Reactive groups: 0

Topological Properties

• Globularity: 0.0435685
• Sterimol/B1: 2.92081
• Sterimol/B2: 3.0295
• Sterimol/B3: 3.80336
• Sterimol/B4: 7.29078
• Sterimol/L: 17.0086

Surface and Volume Properties

• Accessible surface: 581.171
• Positive charged surface: 380.748
• Negative charged surface: 200.423
• Volume: 294.375
• Hydrophobic surface: 243.653
• Hydrophilic surface: 337.518

Pharmacophoric Properties

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