BACHEM-ZINC02516117

MMsINC code: MMs00483260

• Type: Neutral
• Formula: C₉H₁₇N₃O₇
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)CO)CO)CO
• InChI: InChI=1/C9H17N3O7/c10-4(1-13)7(16)11-5(2-14)8(17)12-6(3-15)9(18)19/h4-6,13-15H,1-3,10H2,(H,11,16)(H,12,17)(H,18,19)/t4-,5-,6-/m0/s1

Potential Energy
Epot(MMFF94)=71.8763 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 279.249 g/mol
• logS: 0.98474
• SlogP: -4.6552
• Reactive groups: 0

Topological Properties

• Globularity: 0.0678864
• Sterimol/B1: 2.67246
• Sterimol/B2: 2.81176
• Sterimol/B3: 3.53139
• Sterimol/B4: 6.37105
• Sterimol/L: 14.8991

Surface and Volume Properties

• Accessible surface: 507.818
• Positive charged surface: 365.112
• Negative charged surface: 142.707
• Volume: 235.625
• Hydrophobic surface: 156.429
• Hydrophilic surface: 351.389

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 0