MMsINC Database Search


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

MMsINC code: MMs00611568

Type: Neutral
Formula: C₁₄H₁₂BrNO₂

SMILES:

Brc1ccc(NCC(=O)c2ccc(O)cc2)cc1

InChI:

InChI=1/C14H12BrNO2/c15-11-3-5-12(6-4-11)16-9-14(18)10-1-7-13(17)8-2-10/h1-8,16-17H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8932 kcal/mol

Physical Properties
Molecular Weight: 306.159 g/mol	logS: -4.00903	SlogP: 3.4495	Reactive groups: 0

Topological Properties
Globularity: 0.00503305	Sterimol/B1: 2.35917	Sterimol/B2: 2.39046	Sterimol/B3: 2.71231
Sterimol/B4: 5.46405	Sterimol/L: 16.9427

Surface and Volume Properties
Accessible surface: 497.06	Positive charged surface: 230.358	Negative charged surface: 266.702	Volume: 252.125
Hydrophobic surface: 396.291	Hydrophilic surface: 100.769

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.