NCID-ZINC06010026

MMsINC code: MMs02516748

• Type: Neutral
• Formula: C₁₁H₁₅N₃O₆
• SMILES: O1C(CO)C(CC(=O)N)C(O)C1N1C=CC(=O)NC1=O
• InChI: InChI=1/C11H15N3O6/c12-7(16)3-5-6(4-15)20-10(9(5)18)14-2-1-8(17)13-11(14)19/h1-2,5-6,9-10,15,18H,3-4H2,(H2,12,16)(H,13,17,19)/t5-,6+,9-,10-/m1/s1

Potential Energy
Epot(MMFF94)=42.5674 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 285.256 g/mol
• logS: -0.311
• SlogP: -2.3784
• Reactive groups: 0

Topological Properties

• Globularity: 0.0961654
• Sterimol/B1: 2.68899
• Sterimol/B2: 4.11226
• Sterimol/B3: 4.77012
• Sterimol/B4: 5.1878
• Sterimol/L: 13.6838

Surface and Volume Properties

• Accessible surface: 459.457
• Positive charged surface: 301.478
• Negative charged surface: 157.98
• Volume: 235.25
• Hydrophobic surface: 149.304
• Hydrophilic surface: 310.153

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 0
• Oprea's lead like rule: 1