PUBCHEM-ZINC05112767

MMsINC code: MMs03201182

• Type: Neutral
• Formula: C₂H₄ClNO₂
• SMILES: ClNCC(O)=O
• InChI: InChI=1/C2H4ClNO2/c3-4-1-2(5)6/h4H,1H2,(H,5,6)

Potential Energy
Epot(MMFF94)=9.68536 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 109.512 g/mol
• logS: -0.04895
• SlogP: -0.1856
• Reactive groups: 0

Topological Properties

• Globularity: 0.0675286
• Sterimol/B1: 2.24698
• Sterimol/B2: 2.26666
• Sterimol/B3: 2.47294
• Sterimol/B4: 3.62018
• Sterimol/L: 9.25986

Surface and Volume Properties

• Accessible surface: 248.46
• Positive charged surface: 112.433
• Negative charged surface: 136.027
• Volume: 82.875
• Hydrophobic surface: 119.781
• Hydrophilic surface: 128.679

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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