PUBCHEM-ZINC02023968

MMsINC code: MMs02857467

• Type: Neutral
• Formula: C₄H₇Cl₂NO₂
• 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)/t2-/m0/s1

Potential Energy
Epot(MMFF94)=15.1797 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.011 g/mol
• logS: -0.8908
• SlogP: 1.012
• Reactive groups: 0

Topological Properties

• Globularity: 0.212128
• Sterimol/B1: 2.55213
• Sterimol/B2: 2.64025
• Sterimol/B3: 4.20285
• Sterimol/B4: 4.26748
• Sterimol/L: 9.82349

Surface and Volume Properties

• Accessible surface: 323.235
• Positive charged surface: 137.075
• Negative charged surface: 186.16
• Volume: 133
• Hydrophobic surface: 50.7955
• Hydrophilic surface: 272.4395

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