PUBCHEM-ZINC03070150

MMsINC code: MMs02989175

• Type: Neutral
• Formula: C₃H₆Cl₂O₂
• SMILES: ClC(Cl)(CO)CO
• InChI: InChI=1/C3H6Cl2O2/c4-3(5,1-6)2-7/h6-7H,1-2H2

Potential Energy
Epot(MMFF94)=30.6342 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.985 g/mol
• logS: -0.77198
• SlogP: 0.5648
• Reactive groups: 0

Topological Properties

• Globularity: 0.342841
• Sterimol/B1: 2.71992
• Sterimol/B2: 3.04183
• Sterimol/B3: 3.83708
• Sterimol/B4: 3.96839
• Sterimol/L: 7.21728

Surface and Volume Properties

• Accessible surface: 284.807
• Positive charged surface: 143.372
• Negative charged surface: 141.436
• Volume: 111
• Hydrophobic surface: 77.2946
• Hydrophilic surface: 207.5124

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