PUBCHEM-ZINC05420296

MMsINC code: MMs03263752

• Type: Ionized
• Formula: C₇H₉NO₇-2
• SMILES: OC(C(CC(=O)[O-])C)(C(=O)NO)C(=O)[O-]
• InChI: InChI=1/C7H11NO7/c1-3(2-4(9)10)7(14,6(12)13)5(11)8-15/h3,14-15H,2H2,1H3,(H,8,11)(H,9,10)(H,12,13)/p-2/t3-,7-/m0/s1

Potential Energy
Epot(MMFF94)=63.2622 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 219.149 g/mol
• logS: -0.26799
• SlogP: -4.2511
• Reactive groups: 0

Topological Properties

• Globularity: 0.163346
• Sterimol/B1: 2.64687
• Sterimol/B2: 3.33823
• Sterimol/B3: 3.39214
• Sterimol/B4: 5.49858
• Sterimol/L: 10.9369

Surface and Volume Properties

• Accessible surface: 363.623
• Positive charged surface: 152.54
• Negative charged surface: 211.083
• Volume: 171.625
• Hydrophobic surface: 65.4018
• Hydrophilic surface: 298.2212

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 4
• 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