PUBCHEM-ZINC05965576

MMsINC code: MMs03465692

• Type: Neutral
• Formula: C₃H₈BrNO
• SMILES: BrN(CCO)C
• InChI: InChI=1/C3H8BrNO/c1-5(4)2-3-6/h6H,2-3H2,1H3

Potential Energy
Epot(MMFF94)=20.6701 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.007 g/mol
• logS: -0.2544
• SlogP: 0.2204
• Reactive groups: 0

Topological Properties

• Globularity: 0.172302
• Sterimol/B1: 2.60277
• Sterimol/B2: 2.95904
• Sterimol/B3: 3.06727
• Sterimol/B4: 4.22793
• Sterimol/L: 8.49104

Surface and Volume Properties

• Accessible surface: 281.149
• Positive charged surface: 259.886
• Negative charged surface: 21.2625
• Volume: 112.125
• Hydrophobic surface: 226.84
• Hydrophilic surface: 54.309

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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