NCID-ZINC01575291

MMsINC code: MMs02234165

• Type: Neutral
• Formula: C₈H₁₂N₂O₇
• SMILES: OC(=O)C(NC(=O)C(N)CC(O)=O)CC(O)=O
• InChI: InChI=1/C8H12N2O7/c9-3(1-5(11)12)7(15)10-4(8(16)17)2-6(13)14/h3-4H,1-2,9H2,(H,10,15)(H,11,12)(H,13,14)(H,16,17)/t3-,4-/m1/s1

Potential Energy
Epot(MMFF94)=25.2114 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 248.191 g/mol
• logS: 0.79417
• SlogP: -2.1675
• Reactive groups: 0

Topological Properties

• Globularity: 0.144877
• Sterimol/B1: 2.9885
• Sterimol/B2: 4.0393
• Sterimol/B3: 4.50407
• Sterimol/B4: 5.09909
• Sterimol/L: 12.5239

Surface and Volume Properties

• Accessible surface: 435.466
• Positive charged surface: 267.817
• Negative charged surface: 167.649
• Volume: 201.25
• Hydrophobic surface: 88.4131
• Hydrophilic surface: 347.0529

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1