NCID-ZINC01735345

MMsINC code: MMs02357419

• Type: Neutral
• Formula: C₄H₇BrO₂
• SMILES: BrCC(C(O)=O)C
• InChI: InChI=1/C4H7BrO2/c1-3(2-5)4(6)7/h3H,2H2,1H3,(H,6,7)/t3-/m1/s1

Potential Energy
Epot(MMFF94)=-1.63415 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 167.002 g/mol
• logS: -0.7636
• SlogP: 1.102
• Reactive groups: 1

Topological Properties

• Globularity: 0.190965
• Sterimol/B1: 2.16465
• Sterimol/B2: 2.57084
• Sterimol/B3: 3.19297
• Sterimol/B4: 4.82653
• Sterimol/L: 9.62307

Surface and Volume Properties

• Accessible surface: 290.551
• Positive charged surface: 138.699
• Negative charged surface: 151.852
• Volume: 117.75
• Hydrophobic surface: 93.4598
• Hydrophilic surface: 197.0912

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1