ALFAAESAR-ZINC02574997

MMsINC code: MMs00024044

• Type: Neutral
• Formula: C₇H₃ClF₂O₂
• SMILES: Clc1c(F)c(ccc1F)C(O)=O
• InChI: InChI=1/C7H3ClF2O2/c8-5-4(9)2-1-3(6(5)10)7(11)12/h1-2H,(H,11,12)

Potential Energy
Epot(MMFF94)=20.9981 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 192.548 g/mol
• logS: -2.67853
• SlogP: 2.3164
• Reactive groups: 0

Topological Properties

• Globularity: 1.95734e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09862
• Sterimol/B3: 2.73776
• Sterimol/B4: 5.49342
• Sterimol/L: 10.1237

Surface and Volume Properties

• Accessible surface: 316.829
• Positive charged surface: 120.183
• Negative charged surface: 196.645
• Volume: 139
• Hydrophobic surface: 224.978
• Hydrophilic surface: 91.851

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