PUBCHEM-ZINC06072488

MMsINC code: MMs03525326

• 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)=23.3346 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: 0.157195
• Sterimol/B1: 2.5428
• Sterimol/B2: 3.16508
• Sterimol/B3: 3.31443
• Sterimol/B4: 4.63569
• Sterimol/L: 8.45935

Surface and Volume Properties

• Accessible surface: 273.584
• Positive charged surface: 136.557
• Negative charged surface: 137.027
• Volume: 101
• Hydrophobic surface: 34.0521
• Hydrophilic surface: 239.5319

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