NCID-ZINC01675038

MMsINC code: MMs02310410

• Type: Neutral
• Formula: C₅H₉BrO₃
• SMILES: BrC(C(OC)C)C(O)=O
• InChI: InChI=1/C5H9BrO3/c1-3(9-2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8)/t3-,4-/m0/s1

Potential Energy
Epot(MMFF94)=19.912 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 197.028 g/mol
• logS: -1.14976
• SlogP: 1.2893
• Reactive groups: 0

Topological Properties

• Globularity: 0.160053
• Sterimol/B1: 2.53862
• Sterimol/B2: 3.03753
• Sterimol/B3: 3.30454
• Sterimol/B4: 5.48888
• Sterimol/L: 8.94506

Surface and Volume Properties

• Accessible surface: 330.514
• Positive charged surface: 180.475
• Negative charged surface: 150.039
• Volume: 142
• Hydrophobic surface: 142.038
• Hydrophilic surface: 188.476

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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