PUBCHEM-ZINC05409910

MMsINC code: MMs03260194

• Type: Neutral
• Formula: C₄H₃Cl₃O₂
• SMILES: ClC(Cl)(Cl)\C=C/C(O)=O
• InChI: InChI=1/C4H3Cl3O2/c5-4(6,7)2-1-3(8)9/h1-2H,(H,8,9)/b2-1+

Potential Energy
Epot(MMFF94)=9.14395 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 189.425 g/mol
• logS: -2.49996
• SlogP: 2.4173
• Reactive groups: 0

Topological Properties

• Globularity: 0.079543
• Sterimol/B1: 3.49694
• Sterimol/B2: 3.51628
• Sterimol/B3: 3.5169
• Sterimol/B4: 3.58536
• Sterimol/L: 9.97232

Surface and Volume Properties

• Accessible surface: 325.143
• Positive charged surface: 72.1017
• Negative charged surface: 253.042
• Volume: 132.375
• Hydrophobic surface: 34.1783
• Hydrophilic surface: 290.9647

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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