ASINEX-ZINC04186360

MMsINC code: MMs00316054

• Type: Neutral
• Formula: C₁₄H₂₇N₃O₄
• SMILES: O(C(C)(C)C)C(=O)NC(C(=O)NC(C(CC)C)C(=O)N)C
• InChI: InChI=1/C14H27N3O4/c1-7-8(2)10(11(15)18)17-12(19)9(3)16-13(20)21-14(4,5)6/h8-10H,7H2,1-6H3,(H2,15,18)(H,16,20)(H,17,19)/t8-,9+,10-/m0/s1

Potential Energy
Epot(MMFF94)=51.9999 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 301.387 g/mol
• logS: -2.84587
• SlogP: 0.9158
• Reactive groups: 0

Topological Properties

• Globularity: 0.0643884
• Sterimol/B1: 2.51612
• Sterimol/B2: 2.78724
• Sterimol/B3: 5.0423
• Sterimol/B4: 6.41283
• Sterimol/L: 17.0013

Surface and Volume Properties

• Accessible surface: 581.555
• Positive charged surface: 392.605
• Negative charged surface: 188.95
• Volume: 300.875
• Hydrophobic surface: 312.525
• Hydrophilic surface: 269.03

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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