MMsINC Database Search


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

MMsINC code: MMs00867067

Type: Neutral
Formula: C₂₀H₁₂BrNO₃

SMILES:

Brc1ccc(cc1)C(=O)NC1=Cc2c3c(ccc2OC1=O)cccc3

InChI:

InChI=1/C20H12BrNO3/c21-14-8-5-13(6-9-14)19(23)22-17-11-16-15-4-2-1-3-12(15)7-10-18(16)25-20(17)24/h1-11H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.847 kcal/mol

Physical Properties
Molecular Weight: 394.224 g/mol	logS: -7.74529	SlogP: 4.2922	Reactive groups: 0

Topological Properties
Globularity: 0.0305529	Sterimol/B1: 2.8941	Sterimol/B2: 3.10759	Sterimol/B3: 3.43907
Sterimol/B4: 6.94802	Sterimol/L: 18.4274

Surface and Volume Properties
Accessible surface: 584.396	Positive charged surface: 239.911	Negative charged surface: 333.413	Volume: 321.625
Hydrophobic surface: 495.331	Hydrophilic surface: 89.065

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.