NCID-ZINC01679673

MMsINC code: MMs02314254

• Type: Ionized
• Formula: C₃H₆NO₃-
• SMILES: O(N)C(C(=O)[O-])C
• InChI: InChI=1/C3H7NO3/c1-2(7-4)3(5)6/h2H,4H2,1H3,(H,5,6)/p-1/t2-/m0/s1

Potential Energy
Epot(MMFF94)=24.9606 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.085 g/mol
• logS: -0.4026
• SlogP: -1.9849
• Reactive groups: 0

Topological Properties

• Globularity: 0.160571
• Sterimol/B1: 2.12092
• Sterimol/B2: 2.6849
• Sterimol/B3: 2.77098
• Sterimol/B4: 5.41862
• Sterimol/L: 8.25836

Surface and Volume Properties

• Accessible surface: 260.75
• Positive charged surface: 149.061
• Negative charged surface: 111.689
• Volume: 89.375
• Hydrophobic surface: 81.8944
• Hydrophilic surface: 178.8556

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