PUBCHEM-ZINC05157071

MMsINC code: MMs03213512

• Type: Neutral
• Formula: C₄H₇NO₃
• SMILES: O1CC(N)C1C(O)=O
• InChI: InChI=1/C4H7NO3/c5-2-1-8-3(2)4(6)7/h2-3H,1,5H2,(H,6,7)/t2-,3+/m0/s1

Potential Energy
Epot(MMFF94)=43.0875 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.104 g/mol
• logS: 0.43078
• SlogP: -1.2029
• Reactive groups: 0

Topological Properties

• Globularity: 0.190349
• Sterimol/B1: 2.60046
• Sterimol/B2: 2.84385
• Sterimol/B3: 3.2091
• Sterimol/B4: 4.06332
• Sterimol/L: 8.53022

Surface and Volume Properties

• Accessible surface: 272.062
• Positive charged surface: 112.659
• Negative charged surface: 77.8309
• Volume: 102.25
• Hydrophobic surface: 81.5721
• Hydrophilic surface: 190.4899

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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