PUBCHEM-ZINC05829565

MMsINC code: MMs03404649

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

Potential Energy
Epot(MMFF94)=43.0945 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.085 g/mol
• logS: 0.90041
• SlogP: -1.2852
• Reactive groups: 0

Topological Properties

• Globularity: 0.164552
• Sterimol/B1: 2.49179
• Sterimol/B2: 2.53667
• Sterimol/B3: 3.33887
• Sterimol/B4: 4.27677
• Sterimol/L: 8.55537

Surface and Volume Properties

• Accessible surface: 258.514
• Positive charged surface: 161.761
• Negative charged surface: 96.7521
• Volume: 88.25
• Hydrophobic surface: 63.6851
• Hydrophilic surface: 194.8289

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• Acid groups: 1
• 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