PUBCHEM-ZINC05112421

MMsINC code: MMs03200871

• Type: Neutral
• Formula: C₄H₅NO₂
• SMILES: OC(=O)C(N)C#C
• InChI: InChI=1/C4H5NO2/c1-2-3(5)4(6)7/h1,3H,5H2,(H,6,7)/t3-/m0/s1

Potential Energy
Epot(MMFF94)=22.1874 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 99.089 g/mol
• logS: -0.19639
• SlogP: -0.968492
• Reactive groups: 0

Topological Properties

• Globularity: 0.185674
• Sterimol/B1: 2.70779
• Sterimol/B2: 2.82672
• Sterimol/B3: 3.1811
• Sterimol/B4: 4.44088
• Sterimol/L: 8.28265

Surface and Volume Properties

• Accessible surface: 269.184
• Positive charged surface: 132.514
• Negative charged surface: 136.67
• Volume: 93.5
• Hydrophobic surface: 102.527
• Hydrophilic surface: 166.657

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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