MMsINC Database Search


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MMsINC code: MMs01621490

Type: Neutral
Formula: C₁₆H₂₂BrNO₃

SMILES:

Brc1cc(cc(OC)c1OCC)C(=O)NC1CCCCC1

InChI:

InChI=1/C16H22BrNO3/c1-3-21-15-13(17)9-11(10-14(15)20-2)16(19)18-12-7-5-4-6-8-12/h9-10,12H,3-8H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0774 kcal/mol

Physical Properties
Molecular Weight: 356.26 g/mol	logS: -4.52051	SlogP: 3.9189	Reactive groups: 0

Topological Properties
Globularity: 0.0363615	Sterimol/B1: 3.18007	Sterimol/B2: 3.35292	Sterimol/B3: 3.86116
Sterimol/B4: 6.78892	Sterimol/L: 17.3745

Surface and Volume Properties
Accessible surface: 581.594	Positive charged surface: 391.239	Negative charged surface: 190.355	Volume: 313
Hydrophobic surface: 511.799	Hydrophilic surface: 69.795

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.