NCID-ZINC01664836

MMsINC code: MMs02301016

• Type: Neutral
• Formula: C₃H₆BrNO
• SMILES: BrCCC(=O)N
• InChI: InChI=1/C3H6BrNO/c4-2-1-3(5)6/h1-2H2,(H2,5,6)

Potential Energy
Epot(MMFF94)=-4.53736 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.991 g/mol
• logS: -0.84455
• SlogP: 0.2567
• Reactive groups: 1

Topological Properties

• Globularity: 0.0848882
• Sterimol/B1: 2.37499
• Sterimol/B2: 2.37532
• Sterimol/B3: 2.50282
• Sterimol/B4: 3.85732
• Sterimol/L: 9.53713

Surface and Volume Properties

• Accessible surface: 276.656
• Positive charged surface: 137.868
• Negative charged surface: 138.788
• Volume: 104.875
• Hydrophobic surface: 72.1671
• Hydrophilic surface: 204.4889

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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