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MMsINC code: MMs03466978

Type: Ionized
Formula: C₁₇H₂₃BrNO₃+

SMILES:

Brc1ccc(cc1)C(C(OC1CC2[NH+](C(C1)CC2)C)=O)CO

InChI:

InChI=1/C17H22BrNO3/c1-19-13-6-7-14(19)9-15(8-13)22-17(21)16(10-20)11-2-4-12(18)5-3-11/h2-5,13-16,20H,6-10H2,1H3/p+1/t13-,14+,15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6839 kcal/mol

Physical Properties
Molecular Weight: 369.279 g/mol	logS: -3.56875	SlogP: 1.2763	Reactive groups: 0

Topological Properties
Globularity: 0.0982609	Sterimol/B1: 2.49327	Sterimol/B2: 4.30356	Sterimol/B3: 5.10146
Sterimol/B4: 5.1888	Sterimol/L: 17.1976

Surface and Volume Properties
Accessible surface: 581.261	Positive charged surface: 370.164	Negative charged surface: 211.097	Volume: 322.375
Hydrophobic surface: 483.577	Hydrophilic surface: 97.684

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

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:

MMs03466977
PUBCHEM-ZINC05967184