PUBCHEM-ZINC06412233

MMsINC code: MMs03715434

• Type: Ionized
• Formula: C₄H₈NO₃-
• SMILES: O(N)C(CC)C(=O)[O-]
• InChI: InChI=1/C4H9NO3/c1-2-3(8-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m1/s1

Potential Energy
Epot(MMFF94)=25.745 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.112 g/mol
• logS: -0.60437
• SlogP: -1.5948
• Reactive groups: 0

Topological Properties

• Globularity: 0.305879
• Sterimol/B1: 2.28031
• Sterimol/B2: 2.92289
• Sterimol/B3: 3.32014
• Sterimol/B4: 5.3928
• Sterimol/L: 7.92628

Surface and Volume Properties

• Accessible surface: 284.14
• Positive charged surface: 167.438
• Negative charged surface: 116.702
• Volume: 110
• Hydrophobic surface: 112.017
• Hydrophilic surface: 172.123

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