ENAMINE-ZINC02451948

MMsINC code: MMs01251144

• Type: Ionized
• Formula: C₉H₁₇BrNO+
• SMILES: BrCC[NH2+]CC1CCCCC1=O
• InChI: InChI=1/C9H16BrNO/c10-5-6-11-7-8-3-1-2-4-9(8)12/h8,11H,1-7H2/p+1/t8-/m0/s1

Potential Energy
Epot(MMFF94)=6.87054 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 235.145 g/mol
• logS: -1.46397
• SlogP: 0.704
• Reactive groups: 1

Topological Properties

• Globularity: 0.0744476
• Sterimol/B1: 2.76231
• Sterimol/B2: 3.07832
• Sterimol/B3: 3.20723
• Sterimol/B4: 4.75119
• Sterimol/L: 13.8446

Surface and Volume Properties

• Accessible surface: 422.837
• Positive charged surface: 279.034
• Negative charged surface: 143.804
• Volume: 204.5
• Hydrophobic surface: 280.098
• Hydrophilic surface: 142.739

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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