BACHEM-ZINC02034711

MMsINC code: MMs00482675

• Type: Ionized
• Formula: C₃H₆NO₃-
• SMILES: OC(CN)C(=O)[O-]
• InChI: InChI=1/C3H7NO3/c4-1-2(5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1/t2-/m0/s1

Potential Energy
Epot(MMFF94)=18.762 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.085 g/mol
• logS: 0.66435
• SlogP: -2.9441
• Reactive groups: 0

Topological Properties

• Globularity: 0.155783
• Sterimol/B1: 2.5799
• Sterimol/B2: 2.97418
• Sterimol/B3: 3.1668
• Sterimol/B4: 3.8846
• Sterimol/L: 8.36495

Surface and Volume Properties

• Accessible surface: 248.768
• Positive charged surface: 148.818
• Negative charged surface: 99.9497
• Volume: 88.5
• Hydrophobic surface: 65.9094
• Hydrophilic surface: 182.8586

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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