PUBCHEM-ZINC05113537

MMsINC code: MMs03201786

• Type: Ionized
• Formula: C₁₀H₁₃N₂O₈-3
• SMILES: O=C([O-])C(NCC[NH2+]C(CC(=O)[O-])C(=O)[O-])CC(=O)[O-]
• InChI: InChI=1/C10H16N2O8/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-3/t5-,6+

Potential Energy
Epot(MMFF94)=35.9753 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 289.22 g/mol
• logS: 0.11097
• SlogP: -8.3436
• Reactive groups: 0

Topological Properties

• Globularity: 0.0519888
• Sterimol/B1: 3.03433
• Sterimol/B2: 3.23341
• Sterimol/B3: 4.00961
• Sterimol/B4: 5.15924
• Sterimol/L: 14.2922

Surface and Volume Properties

• Accessible surface: 486.67
• Positive charged surface: 222.636
• Negative charged surface: 264.034
• Volume: 231.625
• Hydrophobic surface: 138.656
• Hydrophilic surface: 348.014

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 8
• 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