MMsINC Database Search


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

MMsINC code: MMs02628204

Type: Neutral
Formula: C₁₅H₁₃BrClNO

SMILES:

Brc1cc(C)c(NC(=O)c2ccccc2Cl)c(c1)C

InChI:

InChI=1/C15H13BrClNO/c1-9-7-11(16)8-10(2)14(9)18-15(19)12-5-3-4-6-13(12)17/h3-8H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1682 kcal/mol

Physical Properties
Molecular Weight: 338.632 g/mol	logS: -5.50049	SlogP: 4.97164	Reactive groups: 0

Topological Properties
Globularity: 0.107589	Sterimol/B1: 2.0805	Sterimol/B2: 3.78126	Sterimol/B3: 4.64774
Sterimol/B4: 7.10565	Sterimol/L: 15.7095

Surface and Volume Properties
Accessible surface: 515.243	Positive charged surface: 212.617	Negative charged surface: 302.626	Volume: 276.125
Hydrophobic surface: 497.291	Hydrophilic surface: 17.952

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.