MMsINC Database Search


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MMsINC code: MMs00656684

Type: Neutral
Formula: C₁₅H₁₄BrNO₂

SMILES:

Brc1cc(C(=O)NCc2ccccc2)c(OC)cc1

InChI:

InChI=1/C15H14BrNO2/c1-19-14-8-7-12(16)9-13(14)15(18)17-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0714 kcal/mol

Physical Properties
Molecular Weight: 320.186 g/mol	logS: -4.43968	SlogP: 3.6541	Reactive groups: 0

Topological Properties
Globularity: 0.0589875	Sterimol/B1: 2.56863	Sterimol/B2: 3.61767	Sterimol/B3: 3.6182
Sterimol/B4: 8.35417	Sterimol/L: 14.698

Surface and Volume Properties
Accessible surface: 532.438	Positive charged surface: 290.584	Negative charged surface: 241.855	Volume: 271.5
Hydrophobic surface: 487.116	Hydrophilic surface: 45.322

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.