MMsINC Database Search


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MMsINC code: MMs02970934

Type: Neutral
Formula: C₁₆H₁₆BrNO₂

SMILES:

Brc1ccc(NC(=O)c2cc(OCCC)ccc2)cc1

InChI:

InChI=1/C16H16BrNO2/c1-2-10-20-15-5-3-4-12(11-15)16(19)18-14-8-6-13(17)7-9-14/h3-9,11H,2,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5742 kcal/mol

Physical Properties
Molecular Weight: 334.213 g/mol	logS: -5.02462	SlogP: 4.4902	Reactive groups: 0

Topological Properties
Globularity: 0.0136488	Sterimol/B1: 2.54099	Sterimol/B2: 2.79406	Sterimol/B3: 3.55199
Sterimol/B4: 5.37929	Sterimol/L: 19.6726

Surface and Volume Properties
Accessible surface: 565.411	Positive charged surface: 293.01	Negative charged surface: 272.401	Volume: 288.375
Hydrophobic surface: 498.501	Hydrophilic surface: 66.91

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.