NCID-ZINC01709622

MMsINC code: MMs02336998

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=21.3769 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: 0.0780121
• Sterimol/B1: 2.99929
• Sterimol/B2: 3.49122
• Sterimol/B3: 3.60638
• Sterimol/B4: 5.01597
• Sterimol/L: 12.4263

Surface and Volume Properties

• Accessible surface: 417.672
• Positive charged surface: 201.443
• Negative charged surface: 216.229
• Volume: 194
• Hydrophobic surface: 95.4553
• Hydrophilic surface: 322.2167

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