MMsINC Database Search


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MMsINC code: MMs00108384

Type: Neutral
Formula: C₁₅H₁₄BrNO₂

SMILES:

Brc1cc(C)c(NC(=O)c2cc(OC)ccc2)cc1

InChI:

InChI=1/C15H14BrNO2/c1-10-8-12(16)6-7-14(10)17-15(18)11-4-3-5-13(9-11)19-2/h3-9H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0245 kcal/mol

Physical Properties
Molecular Weight: 320.186 g/mol	logS: -4.65611	SlogP: 4.01842	Reactive groups: 0

Topological Properties
Globularity: 0.0152671	Sterimol/B1: 2.04576	Sterimol/B2: 2.15249	Sterimol/B3: 3.0075
Sterimol/B4: 6.66781	Sterimol/L: 17.2136

Surface and Volume Properties
Accessible surface: 517.828	Positive charged surface: 271.07	Negative charged surface: 246.758	Volume: 269.25
Hydrophobic surface: 478.414	Hydrophilic surface: 39.414

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.