PUBCHEM-ZINC05112710

MMsINC code: MMs03201131

• Type: Ionized
• Formula: C₃H₂ClO₃-
• SMILES: ClCC(=O)C(=O)[O-]
• InChI: InChI=1/C3H3ClO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=27.5679 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 121.499 g/mol
• logS: -0.94346
• SlogP: -1.4558
• Reactive groups: 1

Topological Properties

• Globularity: 0.0774489
• Sterimol/B1: 2.38215
• Sterimol/B2: 2.38222
• Sterimol/B3: 2.96355
• Sterimol/B4: 3.8233
• Sterimol/L: 8.95253

Surface and Volume Properties

• Accessible surface: 247.092
• Positive charged surface: 77.3929
• Negative charged surface: 169.7
• Volume: 88.625
• Hydrophobic surface: 42.3752
• Hydrophilic surface: 204.7168

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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