NCID-ZINC01668250

MMsINC code: MMs02304352

• Type: Neutral
• Formula: C₅H₂Cl₂O₃
• SMILES: Clc1c(occ1Cl)C(O)=O
• InChI: InChI=1/C5H2Cl2O3/c6-2-1-10-4(3(2)7)5(8)9/h1H,(H,8,9)

Potential Energy
Epot(MMFF94)=10.7593 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 180.974 g/mol
• logS: -2.57443
• SlogP: 2.2846
• Reactive groups: 0

Topological Properties

• Globularity: 1.88282e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09794
• Sterimol/B3: 2.28081
• Sterimol/B4: 5.77065
• Sterimol/L: 10.3784

Surface and Volume Properties

• Accessible surface: 310.495
• Positive charged surface: 94.3391
• Negative charged surface: 216.156
• Volume: 127.25
• Hydrophobic surface: 202.193
• Hydrophilic surface: 108.302

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