MMsINC Database Search


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

MMsINC code: MMs00561953

Type: Neutral
Formula: C₉H₁₀BrNO₂

SMILES:

Brc1cc(NC(=O)CC)c(O)cc1

InChI:

InChI=1/C9H10BrNO2/c1-2-9(13)11-7-5-6(10)3-4-8(7)12/h3-5,12H,2H2,1H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9766 kcal/mol

Physical Properties
Molecular Weight: 244.088 g/mol	logS: -2.52454	SlogP: 2.5032	Reactive groups: 0

Topological Properties
Globularity: 0.0380168	Sterimol/B1: 2.54149	Sterimol/B2: 3.13066	Sterimol/B3: 4.80672
Sterimol/B4: 5.03336	Sterimol/L: 12.3327

Surface and Volume Properties
Accessible surface: 409.425	Positive charged surface: 213.388	Negative charged surface: 196.037	Volume: 191.625
Hydrophobic surface: 301.602	Hydrophilic surface: 107.823

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.