PUBCHEM-ZINC05178352

MMsINC code: MMs03220783

• Type: Neutral
• Formula: C₄H₅ClO₂
• SMILES: ClC\C=C\C(O)=O
• InChI: InChI=1/C4H5ClO2/c5-3-1-2-4(6)7/h1-2H,3H2,(H,6,7)/b2-1+

Potential Energy
Epot(MMFF94)=0.389007 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.535 g/mol
• logS: -0.85748
• SlogP: 0.866
• Reactive groups: 1

Topological Properties

• Globularity: 0.0505123
• Sterimol/B1: 2.45324
• Sterimol/B2: 2.76026
• Sterimol/B3: 3.3185
• Sterimol/B4: 3.34283
• Sterimol/L: 10.082

Surface and Volume Properties

• Accessible surface: 279.38
• Positive charged surface: 128.578
• Negative charged surface: 150.802
• Volume: 102.25
• Hydrophobic surface: 83.2111
• Hydrophilic surface: 196.1689

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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