MMsINC Database Search


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MMsINC code: MMs00066118

Type: Neutral
Formula: C₁₄H₁₂BrNO₂

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccccc1OC

InChI:

InChI=1/C14H12BrNO2/c1-18-13-5-3-2-4-12(13)16-14(17)10-6-8-11(15)9-7-10/h2-9H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6268 kcal/mol

Physical Properties
Molecular Weight: 306.159 g/mol	logS: -4.49564	SlogP: 3.71	Reactive groups: 0

Topological Properties
Globularity: 0.017421	Sterimol/B1: 2.36535	Sterimol/B2: 2.52087	Sterimol/B3: 2.88231
Sterimol/B4: 7.41542	Sterimol/L: 15.3701

Surface and Volume Properties
Accessible surface: 493.4	Positive charged surface: 253.522	Negative charged surface: 239.877	Volume: 251.875
Hydrophobic surface: 454.631	Hydrophilic surface: 38.769

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.