PUBCHEM-ZINC06072490

MMsINC code: MMs03525330

• Type: Neutral
• Formula: C₃H₅ClO₄
• 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)/t1-,2+/m1/s1

Potential Energy
Epot(MMFF94)=17.431 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.522 g/mol
• logS: 0.17269
• SlogP: -0.591
• Reactive groups: 1

Topological Properties

• Globularity: 0.219541
• Sterimol/B1: 2.54064
• Sterimol/B2: 3.16135
• Sterimol/B3: 3.39148
• Sterimol/B4: 4.54621
• Sterimol/L: 8.46467

Surface and Volume Properties

• Accessible surface: 273.012
• Positive charged surface: 131.427
• Negative charged surface: 141.585
• Volume: 102.875
• Hydrophobic surface: 35.8241
• Hydrophilic surface: 237.1879

Pharmacophoric Properties

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