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MMsINC code: MMs00853878

Type: Ionized
Formula: C₁₇H₁₉BrNO₂-

SMILES:

Brc1ccc(cc1)-c1n(CC(C)C)c(cc1)CCC(=O)[O-]

InChI:

InChI=1/C17H20BrNO2/c1-12(2)11-19-15(8-10-17(20)21)7-9-16(19)13-3-5-14(18)6-4-13/h3-7,9,12H,8,10-11H2,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6184 kcal/mol

Physical Properties
Molecular Weight: 349.248 g/mol	logS: -4.26459	SlogP: 3.52247	Reactive groups: 0

Topological Properties
Globularity: 0.181639	Sterimol/B1: 2.3643	Sterimol/B2: 3.87034	Sterimol/B3: 3.91472
Sterimol/B4: 7.97083	Sterimol/L: 16.1006

Surface and Volume Properties
Accessible surface: 552.847	Positive charged surface: 280.61	Negative charged surface: 272.237	Volume: 312.625
Hydrophobic surface: 421.777	Hydrophilic surface: 131.07

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
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:

MMs00853877
CHEMDIV-ZINC00479236