PUBCHEM-ZINC04582754

MMsINC code: MMs03137523

• Type: Neutral
• Formula: C₆H₇BrO₄
• SMILES: BrCCOC(=O)\C=C\C(O)=O
• InChI: InChI=1/C6H7BrO4/c7-3-4-11-6(10)2-1-5(8)9/h1-2H,3-4H2,(H,8,9)/b2-1+

Potential Energy
Epot(MMFF94)=3.02766 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 223.022 g/mol
• logS: -1.5939
• SlogP: 0.5653
• Reactive groups: 1

Topological Properties

• Globularity: 0.0274074
• Sterimol/B1: 2.55249
• Sterimol/B2: 2.86073
• Sterimol/B3: 3.55204
• Sterimol/B4: 4.33777
• Sterimol/L: 13.0014

Surface and Volume Properties

• Accessible surface: 377.521
• Positive charged surface: 176.732
• Negative charged surface: 200.789
• Volume: 158.875
• Hydrophobic surface: 145.877
• Hydrophilic surface: 231.644

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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