PUBCHEM-ZINC04202446

MMsINC code: MMs03098806

• Type: Ionized
• Formula: C₄H₆NO₃-
• SMILES: O1CC(NC1)C(=O)[O-]
• InChI: InChI=1/C4H7NO3/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/p-1/t3-/m1/s1

Potential Energy
Epot(MMFF94)=24.965 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.096 g/mol
• logS: 0.38925
• SlogP: -2.3178
• Reactive groups: 0

Topological Properties

• Globularity: 0.313715
• Sterimol/B1: 2.27237
• Sterimol/B2: 2.6087
• Sterimol/B3: 3.0797
• Sterimol/B4: 5.17731
• Sterimol/L: 8.32249

Surface and Volume Properties

• Accessible surface: 254.462
• Positive charged surface: 163.875
• Negative charged surface: 90.5864
• Volume: 98.125
• Hydrophobic surface: 114.888
• Hydrophilic surface: 139.574

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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