PUBCHEM-ZINC02516281

MMsINC code: MMs02891502

• Type: Neutral
• Formula: C₄H₇NO₂
• SMILES: OC(=O)C(N)C=C
• InChI: InChI=1/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)/t3-/m1/s1

Potential Energy
Epot(MMFF94)=29.7234 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 101.105 g/mol
• logS: 0.22603
• SlogP: -0.4157
• Reactive groups: 0

Topological Properties

• Globularity: 0.156325
• Sterimol/B1: 2.77364
• Sterimol/B2: 2.86123
• Sterimol/B3: 3.31154
• Sterimol/B4: 4.10023
• Sterimol/L: 8.66087

Surface and Volume Properties

• Accessible surface: 266.336
• Positive charged surface: 158.081
• Negative charged surface: 108.254
• Volume: 97.375
• Hydrophobic surface: 72.0356
• Hydrophilic surface: 194.3004

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