ACROSORGANICS-ZINC01672520

MMsINC code: MMs00010535

• Type: Neutral
• Formula: C₄H₇BrO₂
• SMILES: BrC(C(O)=O)(C)C
• InChI: InChI=1/C4H7BrO2/c1-4(2,5)3(6)7/h1-2H3,(H,6,7)

Potential Energy
Epot(MMFF94)=13.2561 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 167.002 g/mol
• logS: -1.33433
• SlogP: 1.6644
• Reactive groups: 0

Topological Properties

• Globularity: 0.328806
• Sterimol/B1: 2.18672
• Sterimol/B2: 2.56865
• Sterimol/B3: 4.77267
• Sterimol/B4: 4.79443
• Sterimol/L: 8.15559

Surface and Volume Properties

• Accessible surface: 281.937
• Positive charged surface: 131.851
• Negative charged surface: 150.086
• Volume: 118.375
• Hydrophobic surface: 91.3702
• Hydrophilic surface: 190.5668

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