MMsINC Database Search


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

MMsINC code: MMs00634551

Type: Neutral
Formula: C₁₃H₁₈BrNO₂

SMILES:

Brc1ccc(OC(C(=O)NC(CC)C)C)cc1

InChI:

InChI=1/C13H18BrNO2/c1-4-9(2)15-13(16)10(3)17-12-7-5-11(14)6-8-12/h5-10H,4H2,1-3H3,(H,15,16)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0263 kcal/mol

Physical Properties
Molecular Weight: 300.196 g/mol	logS: -3.88162	SlogP: 3.1311	Reactive groups: 0

Topological Properties
Globularity: 0.075034	Sterimol/B1: 2.29066	Sterimol/B2: 2.96482	Sterimol/B3: 4.02528
Sterimol/B4: 5.62222	Sterimol/L: 16.0929

Surface and Volume Properties
Accessible surface: 512.898	Positive charged surface: 271.485	Negative charged surface: 241.413	Volume: 262.625
Hydrophobic surface: 414.177	Hydrophilic surface: 98.721

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.