MMsINC Database Search


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

MMsINC code: MMs00591010

Type: Neutral
Formula: C₁₆H₁₄BrNO₃

SMILES:

Brc1cc(C(OC)=O)c(NC(=O)c2cc(ccc2)C)cc1

InChI:

InChI=1/C16H14BrNO3/c1-10-4-3-5-11(8-10)15(19)18-14-7-6-12(17)9-13(14)16(20)21-2/h3-9H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4193 kcal/mol

Physical Properties
Molecular Weight: 348.196 g/mol	logS: -5.30091	SlogP: 3.79642	Reactive groups: 0

Topological Properties
Globularity: 0.0267814	Sterimol/B1: 2.28018	Sterimol/B2: 3.45057	Sterimol/B3: 4.88593
Sterimol/B4: 6.00707	Sterimol/L: 15.6815

Surface and Volume Properties
Accessible surface: 552.113	Positive charged surface: 296.102	Negative charged surface: 256.011	Volume: 288.875
Hydrophobic surface: 492.458	Hydrophilic surface: 59.655

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.