PUBCHEM-ZINC02033570

MMsINC code: MMs02860056

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

Potential Energy
Epot(MMFF94)=12.3584 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: 0.0311863
• Sterimol/B1: 2.37483
• Sterimol/B2: 2.37566
• Sterimol/B3: 3.22052
• Sterimol/B4: 4.03182
• Sterimol/L: 9.25654

Surface and Volume Properties

• Accessible surface: 271.427
• Positive charged surface: 128.493
• Negative charged surface: 142.934
• Volume: 102.625
• Hydrophobic surface: 156.8
• Hydrophilic surface: 114.627

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