MMsINC Database Search


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

MMsINC code: MMs03780856

Type: Neutral
Formula: C₁₄H₁₂BrNO₂

SMILES:

Brc1cc(C(=O)Nc2ccc(cc2)C)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4314 kcal/mol

Physical Properties
Molecular Weight: 306.159 g/mol	logS: -4.55723	SlogP: 3.71542	Reactive groups: 0

Topological Properties
Globularity: 0.02235	Sterimol/B1: 2.71681	Sterimol/B2: 2.74962	Sterimol/B3: 3.96929
Sterimol/B4: 5.52177	Sterimol/L: 15.1987

Surface and Volume Properties
Accessible surface: 495.124	Positive charged surface: 236.527	Negative charged surface: 258.597	Volume: 251
Hydrophobic surface: 419.382	Hydrophilic surface: 75.742

Pharmacophoric Properties
Hydrogen bond donors: 2	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.