NCID-ZINC01725811

MMsINC code: MMs02349588

• Type: Ionized
• Formula: C₈H₁₀NO₇-
• SMILES: O(C(C(OC(=O)C)C(=O)[O-])C(=O)N)C(=O)C
• InChI: InChI=1/C8H11NO7/c1-3(10)15-5(7(9)12)6(8(13)14)16-4(2)11/h5-6H,1-2H3,(H2,9,12)(H,13,14)/p-1/t5-,6+/m1/s1

Potential Energy
Epot(MMFF94)=18.4498 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 232.168 g/mol
• logS: -0.95645
• SlogP: -2.915
• Reactive groups: 0

Topological Properties

• Globularity: 0.0811464
• Sterimol/B1: 2.94107
• Sterimol/B2: 3.57189
• Sterimol/B3: 4.26169
• Sterimol/B4: 5.1279
• Sterimol/L: 13.0588

Surface and Volume Properties

• Accessible surface: 416.444
• Positive charged surface: 210.405
• Negative charged surface: 206.039
• Volume: 190.75
• Hydrophobic surface: 183.497
• Hydrophilic surface: 232.947

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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