PUBCHEM-ZINC06200818

MMsINC code: MMs03608292

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=-13.6737 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: 0.131306
• Sterimol/B1: 2.2972
• Sterimol/B2: 2.55739
• Sterimol/B3: 3.32865
• Sterimol/B4: 5.13514
• Sterimol/L: 9.63408

Surface and Volume Properties

• Accessible surface: 280.267
• Positive charged surface: 146.264
• Negative charged surface: 134.003
• Volume: 109
• Hydrophobic surface: 68.1076
• Hydrophilic surface: 212.1594

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