PUBCHEM-ZINC04202447

MMsINC code: MMs03098807

• Type: Neutral
• Formula: C₄H₇NO₃
• SMILES: O1CC(NC1)C(O)=O
• InChI: InChI=1/C4H7NO3/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1

Potential Energy
Epot(MMFF94)=21.712 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.104 g/mol
• logS: 0.6497
• SlogP: -0.9831
• Reactive groups: 0

Topological Properties

• Globularity: 0.161157
• Sterimol/B1: 2.16037
• Sterimol/B2: 2.76726
• Sterimol/B3: 3.09151
• Sterimol/B4: 4.34404
• Sterimol/L: 9.017

Surface and Volume Properties

• Accessible surface: 271.954
• Positive charged surface: 197.967
• Negative charged surface: 73.9865
• Volume: 100.625
• Hydrophobic surface: 111.467
• Hydrophilic surface: 160.487

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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