MMsINC Database Search


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MMsINC code: MMs00720358

Type: Ionized
Formula: C₁₁H₁₇BrNO+

SMILES:

Brc1cc(OCCC[NH+](C)C)ccc1

InChI:

InChI=1/C11H16BrNO/c1-13(2)7-4-8-14-11-6-3-5-10(12)9-11/h3,5-6,9H,4,7-8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9596 kcal/mol

Physical Properties
Molecular Weight: 259.167 g/mol	logS: -2.60092	SlogP: 1.3625	Reactive groups: 0

Topological Properties
Globularity: 0.0338891	Sterimol/B1: 2.3036	Sterimol/B2: 3.68038	Sterimol/B3: 4.20206
Sterimol/B4: 4.79177	Sterimol/L: 14.9559

Surface and Volume Properties
Accessible surface: 478.862	Positive charged surface: 315.987	Negative charged surface: 162.875	Volume: 232.5
Hydrophobic surface: 417.518	Hydrophilic surface: 61.344

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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Parent related molecule:

MMs00720357
CHEMBRIDGE-ZINC02824015