NCID-ZINC05648131

MMsINC code: MMs02482784

• Type: Neutral
• Formula: C₁₃H₁₇N₃O₈
• SMILES: O1C(C(=O)NCC(OCC)=O)C(O)C(O)C1N1C=CC(=O)NC1=O
• InChI: InChI=1/C13H17N3O8/c1-2-23-7(18)5-14-11(21)10-8(19)9(20)12(24-10)16-4-3-6(17)15-13(16)22/h3-4,8-10,12,19-20H,2,5H2,1H3,(H,14,21)(H,15,17,22)/t8-,9+,10+,12-/m1/s1

Potential Energy
Epot(MMFF94)=81.1808 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.292 g/mol
• logS: -0.98214
• SlogP: -2.8221
• Reactive groups: 1

Topological Properties

• Globularity: 0.0445381
• Sterimol/B1: 3.08639
• Sterimol/B2: 3.25866
• Sterimol/B3: 4.00644
• Sterimol/B4: 4.58859
• Sterimol/L: 19.2873

Surface and Volume Properties

• Accessible surface: 559.207
• Positive charged surface: 372.312
• Negative charged surface: 186.895
• Volume: 283.25
• Hydrophobic surface: 278.078
• Hydrophilic surface: 281.129

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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: 1