PUBCHEM-ZINC06072488

MMsINC code: MMs03525327

• Type: Ionized
• Formula: C₃H₄ClO₄-
• SMILES: ClC(O)C(O)C(=O)[O-]
• InChI: InChI=1/C3H5ClO4/c4-2(6)1(5)3(7)8/h1-2,5-6H,(H,7,8)/p-1/t1-,2-/m1/s1

Potential Energy
Epot(MMFF94)=15.3413 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 139.514 g/mol
• logS: -0.08776
• SlogP: -1.9257
• Reactive groups: 1

Topological Properties

• Globularity: 0.234924
• Sterimol/B1: 2.56801
• Sterimol/B2: 3.20733
• Sterimol/B3: 3.23775
• Sterimol/B4: 3.80277
• Sterimol/L: 8.18279

Surface and Volume Properties

• Accessible surface: 261.208
• Positive charged surface: 93.3784
• Negative charged surface: 167.83
• Volume: 97.5
• Hydrophobic surface: 37.6606
• Hydrophilic surface: 223.5474

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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