NCID-ZINC01576056

MMsINC code: MMs02234674

• Type: Neutral
• Formula: C₈H₁₂N₂O₆
• SMILES: OC(=O)C(NC(=O)C(NC=O)C)CC(O)=O
• InChI: InChI=1/C8H12N2O6/c1-4(9-3-11)7(14)10-5(8(15)16)2-6(12)13/h3-5H,2H2,1H3,(H,9,11)(H,10,14)(H,12,13)(H,15,16)/t4-,5+/m1/s1

Potential Energy
Epot(MMFF94)=22.0205 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 232.192 g/mol
• logS: -0.03277
• SlogP: -1.835
• Reactive groups: 0

Topological Properties

• Globularity: 0.0840111
• Sterimol/B1: 2.48134
• Sterimol/B2: 3.27715
• Sterimol/B3: 3.43787
• Sterimol/B4: 6.43003
• Sterimol/L: 11.9507

Surface and Volume Properties

• Accessible surface: 422.636
• Positive charged surface: 266.676
• Negative charged surface: 155.96
• Volume: 195
• Hydrophobic surface: 120.926
• Hydrophilic surface: 301.71

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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