ACROSORGANICS-ZINC01654167

MMsINC code: MMs00010291

• Type: Neutral
• Formula: C₄H₇BrO₂
• SMILES: BrCCCC(O)=O
• InChI: InChI=1/C4H7BrO2/c5-3-1-2-4(6)7/h1-3H2,(H,6,7)

Potential Energy
Epot(MMFF94)=-3.87839 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 167.002 g/mol
• logS: -0.7636
• SlogP: 1.2461
• Reactive groups: 1

Topological Properties

• Globularity: 0.0851019
• Sterimol/B1: 2.37519
• Sterimol/B2: 2.37549
• Sterimol/B3: 2.71158
• Sterimol/B4: 3.10706
• Sterimol/L: 10.7324

Surface and Volume Properties

• Accessible surface: 300.629
• Positive charged surface: 148.3
• Negative charged surface: 152.329
• Volume: 119.125
• Hydrophobic surface: 107.431
• Hydrophilic surface: 193.198

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