NCID-ZINC01591763

MMsINC code: MMs02246343

• Type: Ionized
• Formula: C₄H₄ClO₂-
• SMILES: Cl\C(=C\C)\C(=O)[O-]
• InChI: InChI=1/C4H5ClO2/c1-2-3(5)4(6)7/h2H,1H3,(H,6,7)/p-1/b3-2+

Potential Energy
Epot(MMFF94)=19.5073 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.527 g/mol
• logS: -1.19084
• SlogP: -0.0122
• Reactive groups: 0

Topological Properties

• Globularity: 0.142022
• Sterimol/B1: 2.78415
• Sterimol/B2: 2.89017
• Sterimol/B3: 2.94073
• Sterimol/B4: 4.42629
• Sterimol/L: 7.65523

Surface and Volume Properties

• Accessible surface: 268.652
• Positive charged surface: 86.3512
• Negative charged surface: 182.3
• Volume: 99.25
• Hydrophobic surface: 171.008
• Hydrophilic surface: 97.644

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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