ACROSORGANICS-ZINC01641049

MMsINC code: MMs00010080

• Type: Neutral
• Formula: C₃H₅BrO₂
• SMILES: BrCCC(O)=O
• InChI: InChI=1/C3H5BrO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)

Potential Energy
Epot(MMFF94)=-7.59757 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.975 g/mol
• logS: -0.56183
• SlogP: 0.856
• Reactive groups: 1

Topological Properties

• Globularity: 0.0993567
• Sterimol/B1: 2.16842
• Sterimol/B2: 2.37501
• Sterimol/B3: 2.3753
• Sterimol/B4: 3.71464
• Sterimol/L: 9.61407

Surface and Volume Properties

• Accessible surface: 267.918
• Positive charged surface: 118.96
• Negative charged surface: 148.958
• Volume: 101.625
• Hydrophobic surface: 75.9383
• Hydrophilic surface: 191.9797

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