NCID-ZINC01724772

MMsINC code: MMs02348699

• Type: Neutral
• Formula: C₃H₃ClO₄
• SMILES: ClC(C(O)=O)C(O)=O
• InChI: InChI=1/C3H3ClO4/c4-1(2(5)6)3(7)8/h1H,(H,5,6)(H,7,8)

Potential Energy
Epot(MMFF94)=10.7697 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.506 g/mol
• logS: -0.3475
• SlogP: 0.1829
• Reactive groups: 0

Topological Properties

• Globularity: 0.185829
• Sterimol/B1: 2.48888
• Sterimol/B2: 3.31498
• Sterimol/B3: 3.32189
• Sterimol/B4: 3.41495
• Sterimol/L: 8.65526

Surface and Volume Properties

• Accessible surface: 266.885
• Positive charged surface: 105.412
• Negative charged surface: 161.474
• Volume: 96.75
• Hydrophobic surface: 17.4417
• Hydrophilic surface: 249.4433

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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