MMsINC Database Search


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MMsINC code: MMs02706548

Type: Neutral
Formula: C₁₆H₁₆BrNO₂

SMILES:

Brc1cc(NC(=O)c2cc(C)c(cc2)C)ccc1OC

InChI:

InChI=1/C16H16BrNO2/c1-10-4-5-12(8-11(10)2)16(19)18-13-6-7-15(20-3)14(17)9-13/h4-9H,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8735 kcal/mol

Physical Properties
Molecular Weight: 334.213 g/mol	logS: -5.44348	SlogP: 4.32684	Reactive groups: 0

Topological Properties
Globularity: 0.0170087	Sterimol/B1: 3.10703	Sterimol/B2: 3.18754	Sterimol/B3: 3.26216
Sterimol/B4: 6.22299	Sterimol/L: 17.3538

Surface and Volume Properties
Accessible surface: 551.969	Positive charged surface: 301.101	Negative charged surface: 250.868	Volume: 286.25
Hydrophobic surface: 511.053	Hydrophilic surface: 40.916

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.