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MMsINC code: MMs02822613

Type: Ionized
Formula: C₁₇H₂₁BrNO₃+

SMILES:

Brc1cc(C[NH2+]C(C(O)c2ccccc2)C)c(O)c(OC)c1

InChI:

InChI=1/C17H20BrNO3/c1-11(16(20)12-6-4-3-5-7-12)19-10-13-8-14(18)9-15(22-2)17(13)21/h3-9,11,16,19-21H,10H2,1-2H3/p+1/t11-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2803 kcal/mol

Physical Properties
Molecular Weight: 367.263 g/mol	logS: -3.77238	SlogP: 2.7107	Reactive groups: 0

Topological Properties
Globularity: 0.0488224	Sterimol/B1: 3.11615	Sterimol/B2: 3.32931	Sterimol/B3: 3.84712
Sterimol/B4: 7.06927	Sterimol/L: 17.2055

Surface and Volume Properties
Accessible surface: 591.296	Positive charged surface: 359.786	Negative charged surface: 231.511	Volume: 325.125
Hydrophobic surface: 500.085	Hydrophilic surface: 91.211

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02822612
PUBCHEM-ZINC01843577