SIAL-ZINC04521352

MMsINC code: MMs03916566

• Type: Neutral
• Formula: C₄H₅Cl₂NO₂
• SMILES: ClC(Cl)=CC(N)C(O)=O
• InChI: InChI=1/C4H5Cl2NO2/c5-3(6)1-2(7)4(8)9/h1-2H,7H2,(H,8,9)/t2-/m1/s1

Potential Energy
Epot(MMFF94)=24.6253 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 169.995 g/mol
• logS: -1.43563
• SlogP: 0.8262
• Reactive groups: 0

Topological Properties

• Globularity: 0.268412
• Sterimol/B1: 2.56919
• Sterimol/B2: 3.27595
• Sterimol/B3: 3.91939
• Sterimol/B4: 4.28012
• Sterimol/L: 9.32501

Surface and Volume Properties

• Accessible surface: 317.095
• Positive charged surface: 117.179
• Negative charged surface: 199.916
• Volume: 127.75
• Hydrophobic surface: 153.665
• Hydrophilic surface: 163.43

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1