PUBCHEM-ZINC05112795

MMsINC code: MMs03201215

• Type: Ionized
• Formula: C₃H₆NO₃-
• SMILES: OCNCC(=O)[O-]
• InChI: InChI=1/C3H7NO3/c5-2-4-1-3(6)7/h4-5H,1-2H2,(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=14.3412 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.085 g/mol
• logS: 0.88327
• SlogP: -2.7243
• Reactive groups: 0

Topological Properties

• Globularity: 0.131948
• Sterimol/B1: 2.45951
• Sterimol/B2: 2.64733
• Sterimol/B3: 2.75833
• Sterimol/B4: 3.82591
• Sterimol/L: 9.1023

Surface and Volume Properties

• Accessible surface: 261.064
• Positive charged surface: 161.55
• Negative charged surface: 99.5136
• Volume: 91.375
• Hydrophobic surface: 81.4297
• Hydrophilic surface: 179.6343

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1