PUBCHEM-ZINC03074796

MMsINC code: MMs02989835

• Type: Neutral
• Formula: C₅H₆Cl₂O₄
• SMILES: ClC(Cl)(CC(O)=O)CC(O)=O
• InChI: InChI=1/C5H6Cl2O4/c6-5(7,1-3(8)9)2-4(10)11/h1-2H2,(H,8,9)(H,10,11)

Potential Energy
Epot(MMFF94)=-0.24601 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 201.005 g/mol
• logS: -0.93258
• SlogP: 1.5296
• Reactive groups: 1

Topological Properties

• Globularity: 0.0750285
• Sterimol/B1: 2.11492
• Sterimol/B2: 3.51584
• Sterimol/B3: 3.51634
• Sterimol/B4: 3.96821
• Sterimol/L: 11.5306

Surface and Volume Properties

• Accessible surface: 332.22
• Positive charged surface: 149.867
• Negative charged surface: 182.353
• Volume: 147.125
• Hydrophobic surface: 71.6728
• Hydrophilic surface: 260.5472

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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