PUBCHEM-ZINC05132070

MMsINC code: MMs03207031

• Type: Ionized
• Formula: C₅H₃ClO₄-2
• SMILES: Cl\C(=C(/C(=O)[O-])\C)\C(=O)[O-]
• InChI: InChI=1/C5H5ClO4/c1-2(4(7)8)3(6)5(9)10/h1H3,(H,7,8)(H,9,10)/p-2/b3-2+

Potential Energy
Epot(MMFF94)=36.1488 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 162.528 g/mol
• logS: -1.45672
• SlogP: -1.8921
• Reactive groups: 0

Topological Properties

• Globularity: 0.141815
• Sterimol/B1: 2.90376
• Sterimol/B2: 2.98908
• Sterimol/B3: 4.01805
• Sterimol/B4: 4.48624
• Sterimol/L: 8.58143

Surface and Volume Properties

• Accessible surface: 297.612
• Positive charged surface: 72.9803
• Negative charged surface: 224.632
• Volume: 120.625
• Hydrophobic surface: 135.183
• Hydrophilic surface: 162.429

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 4
• 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