BACHEM-ZINC02568022

MMsINC code: MMs00484369

• Type: Neutral
• Formula: C₁₂H₂₁N₃O₆
• SMILES: O(C(C)(C)C)C(=O)NC(C(=O)NCC(=O)NCC(O)=O)C
• InChI: InChI=1/C12H21N3O6/c1-7(15-11(20)21-12(2,3)4)10(19)14-5-8(16)13-6-9(17)18/h7H,5-6H2,1-4H3,(H,13,16)(H,14,19)(H,15,20)(H,17,18)/t7-/m0/s1

Potential Energy
Epot(MMFF94)=44.7556 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 303.315 g/mol
• logS: -1.48975
• SlogP: -0.7834
• Reactive groups: 0

Topological Properties

• Globularity: 0.0331157
• Sterimol/B1: 2.0464
• Sterimol/B2: 2.56949
• Sterimol/B3: 4.21174
• Sterimol/B4: 5.63336
• Sterimol/L: 20.0662

Surface and Volume Properties

• Accessible surface: 571.955
• Positive charged surface: 384.523
• Negative charged surface: 187.432
• Volume: 277.5
• Hydrophobic surface: 259.988
• Hydrophilic surface: 311.967

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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