PUBCHEM-ZINC06201836

MMsINC code: MMs03609384

• Type: Ionized
• Formula: C₄H₆NO₄-
• SMILES: OC(=O)NC(C(=O)[O-])C
• InChI: InChI=1/C4H7NO4/c1-2(3(6)7)5-4(8)9/h2,5H,1H3,(H,6,7)(H,8,9)/p-1/t2-/m1/s1

Potential Energy
Epot(MMFF94)=-13.6729 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.095 g/mol
• logS: -0.0111
• SlogP: -1.6076
• Reactive groups: 0

Topological Properties

• Globularity: 0.131282
• Sterimol/B1: 2.29732
• Sterimol/B2: 2.55708
• Sterimol/B3: 3.3286
• Sterimol/B4: 5.13588
• Sterimol/L: 9.63461

Surface and Volume Properties

• Accessible surface: 279.795
• Positive charged surface: 146.035
• Negative charged surface: 133.76
• Volume: 109
• Hydrophobic surface: 67.7066
• Hydrophilic surface: 212.0884

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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