MMsINC Database Search


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MMsINC code: MMs00060282

Type: Neutral
Formula: C₁₅H₁₄BrNO₂

SMILES:

Brc1ccc(cc1)CC(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C15H14BrNO2/c1-19-14-8-6-13(7-9-14)17-15(18)10-11-2-4-12(16)5-3-11/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)=73.76 kcal/mol

Physical Properties
Molecular Weight: 320.186 g/mol	logS: -4.55711	SlogP: 3.63887	Reactive groups: 0

Topological Properties
Globularity: 0.0589928	Sterimol/B1: 3.42815	Sterimol/B2: 3.6041	Sterimol/B3: 4.09666
Sterimol/B4: 4.53219	Sterimol/L: 17.5961

Surface and Volume Properties
Accessible surface: 532.61	Positive charged surface: 293.776	Negative charged surface: 238.834	Volume: 270.875
Hydrophobic surface: 483.785	Hydrophilic surface: 48.825

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.