MMsINC Database Search


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MMsINC code: MMs02343645

Type: Ionized
Formula: C₁₆H₂₇BrNO+

SMILES:

Brc1cc(ccc1)C(O)C[NH+](CCCC)CCCC

InChI:

InChI=1/C16H26BrNO/c1-3-5-10-18(11-6-4-2)13-16(19)14-8-7-9-15(17)12-14/h7-9,12,16,19H,3-6,10-11,13H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7234 kcal/mol

Physical Properties
Molecular Weight: 329.302 g/mol	logS: -4.20819	SlogP: 3.0631	Reactive groups: 0

Topological Properties
Globularity: 0.0767965	Sterimol/B1: 2.25631	Sterimol/B2: 3.24561	Sterimol/B3: 3.48563
Sterimol/B4: 9.67431	Sterimol/L: 15.0649

Surface and Volume Properties
Accessible surface: 601.84	Positive charged surface: 386.755	Negative charged surface: 215.085	Volume: 318.125
Hydrophobic surface: 512.375	Hydrophilic surface: 89.465

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

MMs02343644
NCID-ZINC01718266