NCID-ZINC01730113

MMsINC code: MMs02353138

• Type: Neutral
• Formula: C₃H₃BrO₂
• SMILES: Br\C=C/C(O)=O
• InChI: InChI=1/C3H3BrO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1+

Potential Energy
Epot(MMFF94)=-4.12337 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.959 g/mol
• logS: -0.95248
• SlogP: 1.0885
• Reactive groups: 0

Topological Properties

• Globularity: 3.08374e-07
• Sterimol/B1: 2.1656
• Sterimol/B2: 2.16639
• Sterimol/B3: 2.56087
• Sterimol/B4: 3.57707
• Sterimol/L: 9.5673

Surface and Volume Properties

• Accessible surface: 264.965
• Positive charged surface: 82.3769
• Negative charged surface: 182.588
• Volume: 97.125
• Hydrophobic surface: 161.153
• Hydrophilic surface: 103.812

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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