MMsINC Database Search


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

MMsINC code: MMs02299821

Type: Neutral
Formula: C₁₇H₁₀BrClO₄

SMILES:

BrC1=C(/C(/OC1=O)=C/c1ccc(O)cc1)c1cc(Cl)c(O)cc1

InChI:

InChI=1/C17H10BrClO4/c18-16-15(10-3-6-13(21)12(19)8-10)14(23-17(16)22)7-9-1-4-11(20)5-2-9/h1-8,20-21H/b14-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4935 kcal/mol

Physical Properties
Molecular Weight: 393.62 g/mol	logS: -6.25981	SlogP: 4.564	Reactive groups: 0

Topological Properties
Globularity: 0.0495466	Sterimol/B1: 3.13126	Sterimol/B2: 4.42809	Sterimol/B3: 5.30467
Sterimol/B4: 5.44983	Sterimol/L: 15.4054

Surface and Volume Properties
Accessible surface: 560.101	Positive charged surface: 233.628	Negative charged surface: 326.473	Volume: 303.75
Hydrophobic surface: 410.013	Hydrophilic surface: 150.088

Pharmacophoric Properties
Hydrogen bond donors: 2	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.