PUBCHEM-ZINC03870023

MMsINC code: MMs03079172

• Type: Neutral
• Formula: C₄H₇NO₃
• SMILES: OC(=O)C(N)CC=O
• InChI: InChI=1/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m1/s1

Potential Energy
Epot(MMFF94)=15.4072 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.104 g/mol
• logS: 0.80779
• SlogP: -1.0127
• Reactive groups: 1

Topological Properties

• Globularity: 0.161259
• Sterimol/B1: 2.53527
• Sterimol/B2: 2.54221
• Sterimol/B3: 3.3612
• Sterimol/B4: 4.27734
• Sterimol/L: 9.03622

Surface and Volume Properties

• Accessible surface: 279.668
• Positive charged surface: 177.493
• Negative charged surface: 102.174
• Volume: 103.25
• Hydrophobic surface: 70.4947
• Hydrophilic surface: 209.1733

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