MMsINC Database Search


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MMsINC code: MMs02285309

Type: Ionized
Formula: C₁₂H₁₉BrNO+

SMILES:

Brc1ccc(cc1)C(O)C[NH+](CC)CC

InChI:

InChI=1/C12H18BrNO/c1-3-14(4-2)9-12(15)10-5-7-11(13)8-6-10/h5-8,12,15H,3-4,9H2,1-2H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4579 kcal/mol

Physical Properties
Molecular Weight: 273.194 g/mol	logS: -2.77421	SlogP: 1.5027	Reactive groups: 0

Topological Properties
Globularity: 0.0872507	Sterimol/B1: 2.30557	Sterimol/B2: 3.1719	Sterimol/B3: 3.63549
Sterimol/B4: 5.92613	Sterimol/L: 14.6517

Surface and Volume Properties
Accessible surface: 479.951	Positive charged surface: 281.503	Negative charged surface: 198.448	Volume: 249.25
Hydrophobic surface: 390.776	Hydrophilic surface: 89.175

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02285308
NCID-ZINC01644082