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MMsINC code: MMs01988832

Type: Ionized
Formula: C₉H₁₃BrNO₂+

SMILES:

Brc1ccc(OCC(O)C[NH3+])cc1

InChI:

InChI=1/C9H12BrNO2/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,12H,5-6,11H2/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0935 kcal/mol

Physical Properties
Molecular Weight: 247.112 g/mol	logS: -1.99008	SlogP: 0.4307	Reactive groups: 0

Topological Properties
Globularity: 0.0301387	Sterimol/B1: 2.5073	Sterimol/B2: 2.53394	Sterimol/B3: 2.86185
Sterimol/B4: 5.11932	Sterimol/L: 14.8955

Surface and Volume Properties
Accessible surface: 426.842	Positive charged surface: 259.298	Negative charged surface: 167.544	Volume: 201.875
Hydrophobic surface: 312.795	Hydrophilic surface: 114.047

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01988831
IFLAB-ZINC02454811