NCID-ZINC04915175

MMsINC code: MMs02415675

• Type: Neutral
• Formula: C₄H₅ClO₂
• SMILES: Cl\C(=C/C(O)=O)\C
• InChI: InChI=1/C4H5ClO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)/b3-2+

Potential Energy
Epot(MMFF94)=16.459 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.535 g/mol
• logS: -0.93039
• SlogP: 1.3225
• Reactive groups: 0

Topological Properties

• Globularity: 0.0549386
• Sterimol/B1: 2.18787
• Sterimol/B2: 2.25243
• Sterimol/B3: 2.48789
• Sterimol/B4: 4.72746
• Sterimol/L: 8.74993

Surface and Volume Properties

• Accessible surface: 268.794
• Positive charged surface: 121.653
• Negative charged surface: 147.141
• Volume: 98.625
• Hydrophobic surface: 177.024
• Hydrophilic surface: 91.77

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