NCID-ZINC01575290

MMsINC code: MMs02234164

• Type: Ionized
• Formula: C₈H₁₀N₂O₇-2
• SMILES: O=C(NC(CC(=O)[O-])C(=O)[O-])C([NH3+])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)/p-2/t3-,4+/m0/s1

Potential Energy
Epot(MMFF94)=-27.0726 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: 0.137874
• Sterimol/B1: 2.63542
• Sterimol/B2: 3.47807
• Sterimol/B3: 4.03989
• Sterimol/B4: 4.9426
• Sterimol/L: 12.9359

Surface and Volume Properties

• Accessible surface: 397.801
• Positive charged surface: 189.952
• Negative charged surface: 207.85
• Volume: 190.5
• Hydrophobic surface: 92.3968
• Hydrophilic surface: 305.4042

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