NCID-ZINC01709623

MMsINC code: MMs02337000

• Type: Ionized
• Formula: C₈H₁₀N₂O₇-2
• SMILES: O=C(NC(CC(=O)[O-])C(=O)[O-])CC([NH3+])C(=O)[O-]
• InChI: InChI=1/C8H12N2O7/c9-3(7(14)15)1-5(11)10-4(8(16)17)2-6(12)13/h3-4H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-2/t3-,4+/m0/s1

Potential Energy
Epot(MMFF94)=-7.98323 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 246.175 g/mol
• logS: 0.03721
• SlogP: -6.8884
• Reactive groups: 0

Topological Properties

• Globularity: 0.124493
• Sterimol/B1: 2.77054
• Sterimol/B2: 3.30675
• Sterimol/B3: 3.61352
• Sterimol/B4: 5.9381
• Sterimol/L: 12.4384

Surface and Volume Properties

• Accessible surface: 401.042
• Positive charged surface: 188.71
• Negative charged surface: 212.331
• Volume: 192.25
• Hydrophobic surface: 89.5313
• Hydrophilic surface: 311.5107

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 6
• Basic groups: 1
• 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: 0