SIAL-ZINC02584417

MMsINC code: MMs03914648

• Type: Ionized
• Formula: C₄H₄Cl₂NO₂-
• 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)/p-1/t2-/m0/s1

Potential Energy
Epot(MMFF94)=31.0578 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.987 g/mol
• logS: -1.69608
• SlogP: -0.5085
• Reactive groups: 0

Topological Properties

• Globularity: 0.238029
• Sterimol/B1: 2.62547
• Sterimol/B2: 3.05364
• Sterimol/B3: 4.1079
• Sterimol/B4: 4.17032
• Sterimol/L: 9.8463

Surface and Volume Properties

• Accessible surface: 314.198
• Positive charged surface: 91.29
• Negative charged surface: 222.908
• Volume: 126.375
• Hydrophobic surface: 159.465
• Hydrophilic surface: 154.733

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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