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MMsINC code: MMs02377793

Type: Ionized
Formula: C₁₅H₂₃BrNO+

SMILES:

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

InChI:

InChI=1/C15H22BrNO/c1-3-10-17(11-4-2)12-9-15(18)13-5-7-14(16)8-6-13/h5-8H,3-4,9-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0829 kcal/mol

Physical Properties
Molecular Weight: 313.259 g/mol	logS: -3.59356	SlogP: 2.7268	Reactive groups: 0

Topological Properties
Globularity: 0.0816779	Sterimol/B1: 2.23332	Sterimol/B2: 2.77336	Sterimol/B3: 4.20906
Sterimol/B4: 8.60626	Sterimol/L: 16.3195

Surface and Volume Properties
Accessible surface: 572.197	Positive charged surface: 341.06	Negative charged surface: 231.137	Volume: 298.25
Hydrophobic surface: 486.303	Hydrophilic surface: 85.894

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:

MMs02377792
NCID-ZINC02022446