MMsINC Database Search


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

MMsINC code: MMs01058764

Type: Neutral
Formula: C₁₅H₁₇BrN₂O₂

SMILES:

Brc1ccc(NCc2c([O-])c([nH+]cc2CO)C)cc1C

InChI:

InChI=1/C15H17BrN2O2/c1-9-5-12(3-4-14(9)16)18-7-13-11(8-19)6-17-10(2)15(13)20/h3-6,18-20H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6359 kcal/mol

Physical Properties
Molecular Weight: 337.217 g/mol	logS: -2.90048	SlogP: 3.66104	Reactive groups: 0

Topological Properties
Globularity: 0.112396	Sterimol/B1: 2.44209	Sterimol/B2: 4.07364	Sterimol/B3: 5.86603
Sterimol/B4: 6.3828	Sterimol/L: 15.4172

Surface and Volume Properties
Accessible surface: 541.99	Positive charged surface: 310.128	Negative charged surface: 231.862	Volume: 284.125
Hydrophobic surface: 398.869	Hydrophilic surface: 143.121

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 1
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.