CHEMBLOCK-ZINC01442479

MMsINC code: MMs00527269

• Type: Ionized
• Formula: C₈H₁₆BrN₂O+
• SMILES: BrCC[NH+]1CCN(CC1)C(=O)C
• InChI: InChI=1/C8H15BrN2O/c1-8(12)11-6-4-10(3-2-9)5-7-11/h2-7H2,1H3/p+1

Potential Energy
Epot(MMFF94)=46.0406 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 236.133 g/mol
• logS: -0.78035
• SlogP: -0.8717
• Reactive groups: 1

Topological Properties

• Globularity: 0.093872
• Sterimol/B1: 2.65083
• Sterimol/B2: 3.33275
• Sterimol/B3: 3.58368
• Sterimol/B4: 4.31063
• Sterimol/L: 13.844

Surface and Volume Properties

• Accessible surface: 408.446
• Positive charged surface: 261.851
• Negative charged surface: 146.594
• Volume: 201.5
• Hydrophobic surface: 249.571
• Hydrophilic surface: 158.875

Pharmacophoric Properties

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