PUBCHEM-ZINC02021876

MMsINC code: MMs02856933

• Type: Ionized
• Formula: C₅H₈Cl₂NO₂-
• SMILES: ClN(Cl)C(CC(=O)[O-])(C)C
• InChI: InChI=1/C5H9Cl2NO2/c1-5(2,8(6)7)3-4(9)10/h3H2,1-2H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=9.74053 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 185.03 g/mol
• logS: -1.61695
• SlogP: 0.5146
• Reactive groups: 0

Topological Properties

• Globularity: 0.493268
• Sterimol/B1: 1.982
• Sterimol/B2: 3.41537
• Sterimol/B3: 3.49555
• Sterimol/B4: 5.55232
• Sterimol/L: 9.75879

Surface and Volume Properties

• Accessible surface: 325.772
• Positive charged surface: 118.654
• Negative charged surface: 207.118
• Volume: 150.875
• Hydrophobic surface: 218.301
• Hydrophilic surface: 107.471

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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