PUBCHEM-ZINC04543623

MMsINC code: MMs03131597

• Type: Neutral
• Formula: C₁₆H₂₇N₃O₇
• SMILES: O(C(C(O)=O)C)C(=O)C(NC(=O)C(NC(=O)C)CCCCNC(=O)C)C
• InChI: InChI=1/C16H27N3O7/c1-9(16(25)26-10(2)15(23)24)18-14(22)13(19-12(4)21)7-5-6-8-17-11(3)20/h9-10,13H,5-8H2,1-4H3,(H,17,20)(H,18,22)(H,19,21)(H,23,24)/t9-,10+,13+/m0/s1

Potential Energy
Epot(MMFF94)=61.3311 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.406 g/mol
• logS: -1.78671
• SlogP: -0.6815
• Reactive groups: 0

Topological Properties

• Globularity: 0.0449727
• Sterimol/B1: 2.01246
• Sterimol/B2: 5.10749
• Sterimol/B3: 5.16792
• Sterimol/B4: 6.84709
• Sterimol/L: 20.9619

Surface and Volume Properties

• Accessible surface: 693.957
• Positive charged surface: 465.482
• Negative charged surface: 228.474
• Volume: 350.625
• Hydrophobic surface: 406.055
• Hydrophilic surface: 287.902

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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: 0