MMsINC Database Search


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

MMsINC code: MMs01521746

Type: Neutral
Formula: C₁₉H₁₅BrO₄

SMILES:

Brc1cc2c(oc(C(Oc3ccc(cc3)C(=O)CC)=O)c2C)cc1

InChI:

InChI=1/C19H15BrO4/c1-3-16(21)12-4-7-14(8-5-12)23-19(22)18-11(2)15-10-13(20)6-9-17(15)24-18/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0144 kcal/mol

Physical Properties
Molecular Weight: 387.229 g/mol	logS: -6.86209	SlogP: 5.31562	Reactive groups: 0

Topological Properties
Globularity: 0.0313612	Sterimol/B1: 2.87337	Sterimol/B2: 4.00624	Sterimol/B3: 4.32668
Sterimol/B4: 4.633	Sterimol/L: 20.8082

Surface and Volume Properties
Accessible surface: 608.168	Positive charged surface: 299.902	Negative charged surface: 302.763	Volume: 324
Hydrophobic surface: 515.321	Hydrophilic surface: 92.847

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.