SIAL-ZINC04521352

MMsINC code: MMs03916567

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=29.6268 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: 0.273612
• Sterimol/B1: 2.65352
• Sterimol/B2: 2.90098
• Sterimol/B3: 3.9396
• Sterimol/B4: 4.40263
• Sterimol/L: 9.42786

Surface and Volume Properties

• Accessible surface: 311.534
• Positive charged surface: 89.5827
• Negative charged surface: 221.952
• Volume: 125.75
• Hydrophobic surface: 157.621
• Hydrophilic surface: 153.913

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