MMsINC Database Search


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MMsINC code: MMs02657547

Type: Neutral
Formula: C₈H₉BrNO₂+

SMILES:

Brc1cc(c[n+](c1)C)C(OC)=O

InChI:

InChI=1/C8H9BrNO2/c1-10-4-6(8(11)12-2)3-7(9)5-10/h3-5H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4409 kcal/mol

Physical Properties
Molecular Weight: 231.069 g/mol	logS: -1.46848	SlogP: 1.4194	Reactive groups: 0

Topological Properties
Globularity: 0.0198047	Sterimol/B1: 2.37659	Sterimol/B2: 2.4012	Sterimol/B3: 2.51306
Sterimol/B4: 7.17392	Sterimol/L: 11.7748

Surface and Volume Properties
Accessible surface: 389.63	Positive charged surface: 257.436	Negative charged surface: 132.195	Volume: 178.875
Hydrophobic surface: 296.523	Hydrophilic surface: 93.107

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

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Ions/Tautomers related molecules: no related molecules available.