MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02706553

Type: Neutral
Formula: C₁₅H₁₄BrNO₂

SMILES:

Brc1cc(NC(=O)c2cc(ccc2)C)ccc1OC

InChI:

InChI=1/C15H14BrNO2/c1-10-4-3-5-11(8-10)15(18)17-12-6-7-14(19-2)13(16)9-12/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)=77.7652 kcal/mol

Physical Properties
Molecular Weight: 320.186 g/mol	logS: -4.96956	SlogP: 4.01842	Reactive groups: 0

Topological Properties
Globularity: 0.0177351	Sterimol/B1: 2.54312	Sterimol/B2: 3.8139	Sterimol/B3: 3.95362
Sterimol/B4: 5.72562	Sterimol/L: 16.9253

Surface and Volume Properties
Accessible surface: 521.063	Positive charged surface: 281.624	Negative charged surface: 239.439	Volume: 271.75
Hydrophobic surface: 482.102	Hydrophilic surface: 38.961

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.