PUBCHEM-ZINC06274160

MMsINC code: MMs03652830

• Type: Neutral
• Formula: C₁₃H₂₄N₄O₆
• SMILES: OC1C(NC(=O)NCCC)CC(O)(CC1O)C(=O)NCC(=O)N
• InChI: InChI=1/C13H24N4O6/c1-2-3-15-12(22)17-7-4-13(23,5-8(18)10(7)20)11(21)16-6-9(14)19/h7-8,10,18,20,23H,2-6H2,1H3,(H2,14,19)(H,16,21)(H2,15,17,22)/t7-,8-,10+,13+/m0/s1

Potential Energy
Epot(MMFF94)=43.8704 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.357 g/mol
• logS: -0.5292
• SlogP: -3.0876
• Reactive groups: 1

Topological Properties

• Globularity: 0.101384
• Sterimol/B1: 3.52187
• Sterimol/B2: 3.74966
• Sterimol/B3: 3.84364
• Sterimol/B4: 8.52165
• Sterimol/L: 15.7498

Surface and Volume Properties

• Accessible surface: 586.797
• Positive charged surface: 430.852
• Negative charged surface: 155.945
• Volume: 298
• Hydrophobic surface: 260.425
• Hydrophilic surface: 326.372

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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