MMsINC Database Search


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

MMsINC code: MMs02208593

Type: Neutral
Formula: C₁₆H₁₆BrNO₃

SMILES:

Brc1cc(C(NCC(OC)=O)c2ccccc2)c(O)cc1

InChI:

InChI=1/C16H16BrNO3/c1-21-15(20)10-18-16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19/h2-9,16,18-19H,10H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4785 kcal/mol

Physical Properties
Molecular Weight: 350.212 g/mol	logS: -4.02989	SlogP: 3.1022	Reactive groups: 1

Topological Properties
Globularity: 0.213421	Sterimol/B1: 3.79138	Sterimol/B2: 4.00416	Sterimol/B3: 5.4732
Sterimol/B4: 7.29055	Sterimol/L: 13.9701

Surface and Volume Properties
Accessible surface: 551.663	Positive charged surface: 303.961	Negative charged surface: 247.701	Volume: 295.625
Hydrophobic surface: 467.148	Hydrophilic surface: 84.515

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.