NCID-ZINC04787542

MMsINC code: MMs02406179

• Type: Neutral
• Formula: C₄H₃BrO₄
• SMILES: Br\C(=C\C(O)=O)\C(O)=O
• InChI: InChI=1/C4H3BrO4/c5-2(4(8)9)1-3(6)7/h1H,(H,6,7)(H,8,9)/b2-1+

Potential Energy
Epot(MMFF94)=5.04664 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 194.968 g/mol
• logS: -1.24712
• SlogP: 0.5433
• Reactive groups: 0

Topological Properties

• Globularity: 0.0832596
• Sterimol/B1: 2.47758
• Sterimol/B2: 3.23571
• Sterimol/B3: 3.7614
• Sterimol/B4: 4.18353
• Sterimol/L: 8.38451

Surface and Volume Properties

• Accessible surface: 305.125
• Positive charged surface: 105.848
• Negative charged surface: 199.276
• Volume: 118.875
• Hydrophobic surface: 128.597
• Hydrophilic surface: 176.528

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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