PUBCHEM-ZINC01529447

MMsINC code: MMs02812891

• Type: Neutral
• Formula: C₁₃H₂₃N₃O₅
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C)CCCCNC(=O)C)C
• InChI: InChI=1/C13H23N3O5/c1-8(13(20)21)15-12(19)11(16-10(3)18)6-4-5-7-14-9(2)17/h8,11H,4-7H2,1-3H3,(H,14,17)(H,15,19)(H,16,18)(H,20,21)/t8-,11+/m1/s1

Potential Energy
Epot(MMFF94)=47.1928 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 301.343 g/mol
• logS: -1.05133
• SlogP: -0.6132
• Reactive groups: 0

Topological Properties

• Globularity: 0.0668046
• Sterimol/B1: 2.11333
• Sterimol/B2: 2.76401
• Sterimol/B3: 5.02159
• Sterimol/B4: 7.92937
• Sterimol/L: 17.7399

Surface and Volume Properties

• Accessible surface: 588.912
• Positive charged surface: 403.143
• Negative charged surface: 185.769
• Volume: 288.375
• Hydrophobic surface: 348.559
• Hydrophilic surface: 240.353

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