PUBCHEM-ZINC06072490

MMsINC code: MMs03525331

• 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)=14.1564 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: 0.284108
• Sterimol/B1: 2.57747
• Sterimol/B2: 3.14387
• Sterimol/B3: 3.7151
• Sterimol/B4: 4.33774
• Sterimol/L: 8.09062

Surface and Volume Properties

• Accessible surface: 262.548
• Positive charged surface: 95.4375
• Negative charged surface: 167.111
• Volume: 98.125
• Hydrophobic surface: 40.2569
• Hydrophilic surface: 222.2911

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