PUBCHEM-ZINC03070150

MMsINC code: MMs02989176

• Type: Ionized
• Formula: C₃H₅Cl₂O₂-
• SMILES: ClC(Cl)(C[O-])CO
• InChI: InChI=1/C3H5Cl2O2/c4-3(5,1-6)2-7/h6H,1-2H2/q-1

Potential Energy
Epot(MMFF94)=33.2481 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.977 g/mol
• logS: -0.8435
• SlogP: 1.003
• Reactive groups: 0

Topological Properties

• Globularity: 0.372472
• Sterimol/B1: 3.13576
• Sterimol/B2: 3.35493
• Sterimol/B3: 3.61944
• Sterimol/B4: 4.27821
• Sterimol/L: 7.22571

Surface and Volume Properties

• Accessible surface: 273.036
• Positive charged surface: 89.3418
• Negative charged surface: 183.694
• Volume: 107.375
• Hydrophobic surface: 77.4335
• Hydrophilic surface: 195.6025

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 1
• 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