MMsINC Database Search


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

MMsINC code: MMs01223434

Type: Neutral
Formula: C₉H₁₀BrNO₂

SMILES:

Brc1ccc(OC)cc1C(=O)NC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6528 kcal/mol

Physical Properties
Molecular Weight: 244.088 g/mol	logS: -2.67178	SlogP: 1.8173	Reactive groups: 0

Topological Properties
Globularity: 0.0161907	Sterimol/B1: 2.3757	Sterimol/B2: 2.37576	Sterimol/B3: 2.87853
Sterimol/B4: 6.46324	Sterimol/L: 11.8452

Surface and Volume Properties
Accessible surface: 404.12	Positive charged surface: 254.125	Negative charged surface: 149.995	Volume: 190.125
Hydrophobic surface: 357.085	Hydrophilic surface: 47.035

Pharmacophoric Properties
Hydrogen bond donors: 1	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.