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MMsINC code: MMs02285349

Type: Ionized
Formula: C₁₉H₃₃BrNO+

SMILES:

Brc1ccc(cc1C)C(O)C[NH+](CCCCC)CCCCC

InChI:

InChI=1/C19H32BrNO/c1-4-6-8-12-21(13-9-7-5-2)15-19(22)17-10-11-18(20)16(3)14-17/h10-11,14,19,22H,4-9,12-13,15H2,1-3H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4242 kcal/mol

Physical Properties
Molecular Weight: 371.383 g/mol	logS: -5.3991	SlogP: 4.15172	Reactive groups: 0

Topological Properties
Globularity: 0.0696085	Sterimol/B1: 2.27673	Sterimol/B2: 3.47859	Sterimol/B3: 3.57292
Sterimol/B4: 12.5302	Sterimol/L: 17.7152

Surface and Volume Properties
Accessible surface: 682.735	Positive charged surface: 468.146	Negative charged surface: 214.59	Volume: 375.375
Hydrophobic surface: 599.452	Hydrophilic surface: 83.283

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:

MMs02285348
NCID-ZINC01644104