MMsINC Database Search


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

MMsINC code: MMs01521869

Type: Neutral
Formula: C₁₄H₁₁BrFNO

SMILES:

Brc1cc(ccc1NC(=O)c1cc(F)ccc1)C

InChI:

InChI=1/C14H11BrFNO/c1-9-5-6-13(12(15)7-9)17-14(18)10-3-2-4-11(16)8-10/h2-8H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8695 kcal/mol

Physical Properties
Molecular Weight: 308.15 g/mol	logS: -5.21416	SlogP: 4.14892	Reactive groups: 0

Topological Properties
Globularity: 0.0123199	Sterimol/B1: 2.48304	Sterimol/B2: 2.91924	Sterimol/B3: 3.48336
Sterimol/B4: 5.57872	Sterimol/L: 15.1651

Surface and Volume Properties
Accessible surface: 482.969	Positive charged surface: 207.001	Negative charged surface: 275.968	Volume: 246.125
Hydrophobic surface: 452.289	Hydrophilic surface: 30.68

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.