PUBCHEM-ZINC05858672

MMsINC code: MMs03421199

• Type: Ionized
• Formula: C₆H₁₀NO₄-
• SMILES: O(CC(=O)NCC(=O)[O-])CC
• InChI: InChI=1/C6H11NO4/c1-2-11-4-5(8)7-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=29.9554 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.149 g/mol
• logS: -0.48925
• SlogP: -2.111
• Reactive groups: 0

Topological Properties

• Globularity: 0.0301503
• Sterimol/B1: 2.36933
• Sterimol/B2: 2.39152
• Sterimol/B3: 3.25435
• Sterimol/B4: 3.84041
• Sterimol/L: 13.8264

Surface and Volume Properties

• Accessible surface: 369.653
• Positive charged surface: 239.12
• Negative charged surface: 130.533
• Volume: 147.25
• Hydrophobic surface: 190.647
• Hydrophilic surface: 179.006

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• 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