PUBCHEM-ZINC03870184

MMsINC code: MMs03079338

• Type: Ionized
• Formula: C₅H₆NO₃-
• SMILES: OC1CC(N=C1)C(=O)[O-]
• InChI: InChI=1/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/p-1/t3-,4+/m1/s1

Potential Energy
Epot(MMFF94)=44.054 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.107 g/mol
• logS: -0.12222
• SlogP: -2.0597
• Reactive groups: 0

Topological Properties

• Globularity: 0.211943
• Sterimol/B1: 2.35646
• Sterimol/B2: 2.91742
• Sterimol/B3: 3.12018
• Sterimol/B4: 4.29621
• Sterimol/L: 9.26939

Surface and Volume Properties

• Accessible surface: 279.786
• Positive charged surface: 166.112
• Negative charged surface: 113.675
• Volume: 110
• Hydrophobic surface: 101.995
• Hydrophilic surface: 177.791

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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