ACROSORGANICS-ZINC02034508

MMsINC code: MMs00012534

• Type: Neutral
• Formula: C₃H₅BrO₂
• SMILES: BrC(C(O)=O)C
• InChI: InChI=1/C3H5BrO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/t2-/m0/s1

Potential Energy
Epot(MMFF94)=6.18196 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.975 g/mol
• logS: -1.00712
• SlogP: 1.2743
• Reactive groups: 0

Topological Properties

• Globularity: 0.219078
• Sterimol/B1: 2.36297
• Sterimol/B2: 2.68559
• Sterimol/B3: 3.11444
• Sterimol/B4: 4.76051
• Sterimol/L: 8.07752

Surface and Volume Properties

• Accessible surface: 265.048
• Positive charged surface: 109.896
• Negative charged surface: 155.152
• Volume: 100.375
• Hydrophobic surface: 69.1376
• Hydrophilic surface: 195.9104

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