NCID-ZINC04800622

MMsINC code: MMs02407054

• Type: Neutral
• Formula: C₄H₃ClO₄
• SMILES: Cl\C(=C/C(O)=O)\C(O)=O
• InChI: InChI=1/C4H3ClO4/c5-2(4(8)9)1-3(6)7/h1H,(H,6,7)(H,8,9)/b2-1-

Potential Energy
Epot(MMFF94)=7.5646 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.517 g/mol
• logS: -0.91887
• SlogP: 0.3872
• Reactive groups: 0

Topological Properties

• Globularity: 1.89312e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.0971
• Sterimol/B3: 2.76424
• Sterimol/B4: 4.56129
• Sterimol/L: 10.3011

Surface and Volume Properties

• Accessible surface: 286.687
• Positive charged surface: 123.072
• Negative charged surface: 163.615
• Volume: 108
• Hydrophobic surface: 94.0104
• Hydrophilic surface: 192.6766

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