NCID-ZINC05647879

MMsINC code: MMs02482654

• Type: Neutral
• Formula: C₁₀H₁₂N₂O₆
• SMILES: O1C(C(O)=O)C(O)CC1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C10H12N2O6/c1-4-3-12(10(17)11-8(4)14)6-2-5(13)7(18-6)9(15)16/h3,5-7,13H,2H2,1H3,(H,15,16)(H,11,14,17)/t5-,6+,7+/m0/s1

Potential Energy
Epot(MMFF94)=28.0128 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 256.214 g/mol
• logS: -0.49129
• SlogP: -0.9975
• Reactive groups: 0

Topological Properties

• Globularity: 0.0958687
• Sterimol/B1: 2.04477
• Sterimol/B2: 3.19752
• Sterimol/B3: 3.35919
• Sterimol/B4: 7.01523
• Sterimol/L: 11.7294

Surface and Volume Properties

• Accessible surface: 425.25
• Positive charged surface: 251.688
• Negative charged surface: 173.562
• Volume: 207.125
• Hydrophobic surface: 171.197
• Hydrophilic surface: 254.053

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 1