MMsINC Database Search


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

MMsINC code: MMs00365146

Type: Neutral
Formula: C₁₆H₁₂BrNO₄

SMILES:

Brc1cc2c3c(cccc3c1)C(=O)N(CCOC(=O)C)C2=O

InChI:

InChI=1/C16H12BrNO4/c1-9(19)22-6-5-18-15(20)12-4-2-3-10-7-11(17)8-13(14(10)12)16(18)21/h2-4,7-8H,5-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3604 kcal/mol

Physical Properties
Molecular Weight: 362.179 g/mol	logS: -5.31853	SlogP: 2.7614	Reactive groups: 0

Topological Properties
Globularity: 0.127471	Sterimol/B1: 2.29837	Sterimol/B2: 4.89494	Sterimol/B3: 5.13264
Sterimol/B4: 6.51761	Sterimol/L: 13.0053

Surface and Volume Properties
Accessible surface: 525.276	Positive charged surface: 256.257	Negative charged surface: 258.397	Volume: 286.125
Hydrophobic surface: 432.613	Hydrophilic surface: 92.663

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.