MMsINC Database Search


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

MMsINC code: MMs00590045

Type: Neutral
Formula: C₁₅H₁₂BrNO₃

SMILES:

Brc1ccccc1C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C15H12BrNO3/c1-20-15(19)11-7-3-5-9-13(11)17-14(18)10-6-2-4-8-12(10)16/h2-9H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9068 kcal/mol

Physical Properties
Molecular Weight: 334.169 g/mol	logS: -4.82699	SlogP: 3.488	Reactive groups: 0

Topological Properties
Globularity: 0.0353729	Sterimol/B1: 1.969	Sterimol/B2: 3.23537	Sterimol/B3: 3.26071
Sterimol/B4: 8.92066	Sterimol/L: 13.4983

Surface and Volume Properties
Accessible surface: 512.637	Positive charged surface: 279.171	Negative charged surface: 233.466	Volume: 270
Hydrophobic surface: 467.252	Hydrophilic surface: 45.385

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.