MMsINC Database Search


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MMsINC code: MMs00057462

Type: Neutral
Formula: C₁₄H₁₁BrNO+

SMILES:

Brc1ccc(cc1)C(=O)\C=C\[n+]1ccccc1

InChI:

InChI=1/C14H11BrNO/c15-13-6-4-12(5-7-13)14(17)8-11-16-9-2-1-3-10-16/h1-11H/q+1/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9667 kcal/mol

Physical Properties
Molecular Weight: 289.152 g/mol	logS: -3.45857	SlogP: 3.0902	Reactive groups: 1

Topological Properties
Globularity: 0.000510855	Sterimol/B1: 2.17786	Sterimol/B2: 2.28705	Sterimol/B3: 3.22843
Sterimol/B4: 5.15355	Sterimol/L: 15.8958

Surface and Volume Properties
Accessible surface: 477.363	Positive charged surface: 229.825	Negative charged surface: 247.538	Volume: 243.125
Hydrophobic surface: 391.337	Hydrophilic surface: 86.026

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.