MMsINC Database Search


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MMsINC code: MMs00624464

Type: Ionized
Formula: C₁₁H₁₅BrNO+

SMILES:

Brc1cc(ccc1)C(=O)CC[NH+](C)C

InChI:

InChI=1/C11H14BrNO/c1-13(2)7-6-11(14)9-4-3-5-10(12)8-9/h3-5,8H,6-7H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9871 kcal/mol

Physical Properties
Molecular Weight: 257.151 g/mol	logS: -2.5356	SlogP: 1.1664	Reactive groups: 0

Topological Properties
Globularity: 0.0429179	Sterimol/B1: 2.41532	Sterimol/B2: 3.73365	Sterimol/B3: 4.12132
Sterimol/B4: 5.09152	Sterimol/L: 13.7249

Surface and Volume Properties
Accessible surface: 455.742	Positive charged surface: 278.319	Negative charged surface: 177.423	Volume: 225.25
Hydrophobic surface: 366.72	Hydrophilic surface: 89.022

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

search links for this molecule:

Parent related molecule:

MMs00624463
CHEMBRIDGE-ZINC00465126