ACROSORGANICS-ZINC01718572

MMsINC code: MMs00011605

• Type: Ionized
• Formula: C₅H₈NO₄-
• SMILES: O=C([O-])C[NH+](CC(=O)[O-])C
• InChI: InChI=1/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=35.5641 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.122 g/mol
• logS: 0.02338
• SlogP: -4.9991
• Reactive groups: 0

Topological Properties

• Globularity: 0.222349
• Sterimol/B1: 1.98331
• Sterimol/B2: 2.57892
• Sterimol/B3: 3.86304
• Sterimol/B4: 4.7116
• Sterimol/L: 10.8968

Surface and Volume Properties

• Accessible surface: 309.642
• Positive charged surface: 175.58
• Negative charged surface: 134.061
• Volume: 126.75
• Hydrophobic surface: 99.568
• Hydrophilic surface: 210.074

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 4
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1