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MMsINC code: MMs02318550

Type: Ionized
Formula: C₁₂H₁₇BrNO+

SMILES:

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

InChI:

InChI=1/C12H16BrNO/c1-3-14(4-2)9-12(15)10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7124 kcal/mol

Physical Properties
Molecular Weight: 271.178 g/mol	logS: -3.3081	SlogP: 1.5565	Reactive groups: 0

Topological Properties
Globularity: 0.109287	Sterimol/B1: 2.25684	Sterimol/B2: 2.34578	Sterimol/B3: 4.54817
Sterimol/B4: 6.34414	Sterimol/L: 14.4714

Surface and Volume Properties
Accessible surface: 478.799	Positive charged surface: 264.927	Negative charged surface: 213.872	Volume: 244.25
Hydrophobic surface: 400.6	Hydrophilic surface: 78.199

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

search links for this molecule:

Parent related molecule:

MMs02318549
NCID-ZINC01685362