MMsINC Database Search


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MMsINC code: MMs00588937

Type: Neutral
Formula: C₁₅H₁₄BrNO₂

SMILES:

Brc1cc(ccc1)C(=O)Nc1cc(ccc1)COC

InChI:

InChI=1/C15H14BrNO2/c1-19-10-11-4-2-7-14(8-11)17-15(18)12-5-3-6-13(16)9-12/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)=67.9094 kcal/mol

Physical Properties
Molecular Weight: 320.186 g/mol	logS: -4.56146	SlogP: 4.1142	Reactive groups: 0

Topological Properties
Globularity: 0.0201593	Sterimol/B1: 2.78805	Sterimol/B2: 3.0888	Sterimol/B3: 4.02149
Sterimol/B4: 6.75212	Sterimol/L: 16.2574

Surface and Volume Properties
Accessible surface: 537.096	Positive charged surface: 287.626	Negative charged surface: 249.47	Volume: 272.75
Hydrophobic surface: 484.901	Hydrophilic surface: 52.195

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.