PUBCHEM-ZINC02023968

MMsINC code: MMs02857468

• Type: Ionized
• Formula: C₄H₆Cl₂NO₂-
• SMILES: ClC(Cl)CC(N)C(=O)[O-]
• InChI: InChI=1/C4H7Cl2NO2/c5-3(6)1-2(7)4(8)9/h2-3H,1,7H2,(H,8,9)/p-1/t2-/m0/s1

Potential Energy
Epot(MMFF94)=26.2167 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.003 g/mol
• logS: -1.15125
• SlogP: -0.3227
• Reactive groups: 0

Topological Properties

• Globularity: 0.208009
• Sterimol/B1: 2.66484
• Sterimol/B2: 3.29136
• Sterimol/B3: 3.98685
• Sterimol/B4: 4.05784
• Sterimol/L: 10.1303

Surface and Volume Properties

• Accessible surface: 315.683
• Positive charged surface: 109.697
• Negative charged surface: 205.986
• Volume: 131.75
• Hydrophobic surface: 53.4529
• Hydrophilic surface: 262.2301

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