MMsINC Database Search


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

MMsINC code: MMs00044711

Type: Neutral
Formula: C₁₅H₁₄BrNO

SMILES:

BrCC(O)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C15H14BrNO/c16-9-11(18)10-17-14-7-3-1-5-12(14)13-6-2-4-8-15(13)17/h1-8,11,18H,9-10H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1937 kcal/mol

Physical Properties
Molecular Weight: 304.187 g/mol	logS: -4.30646	SlogP: 3.8167	Reactive groups: 1

Topological Properties
Globularity: 0.0684844	Sterimol/B1: 2.80585	Sterimol/B2: 2.99883	Sterimol/B3: 3.86282
Sterimol/B4: 9.09988	Sterimol/L: 12.5603

Surface and Volume Properties
Accessible surface: 486.044	Positive charged surface: 223.87	Negative charged surface: 251.318	Volume: 262.5
Hydrophobic surface: 366.848	Hydrophilic surface: 119.196

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

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.