MMsINC Database Search


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

MMsINC code: MMs03814145

Type: Neutral
Formula: C₁₉H₁₇BrO₄

SMILES:

Brc1ccc(cc1)COC(=O)c1oc2c(cc(OCC)cc2)c1C

InChI:

InChI=1/C19H17BrO4/c1-3-22-15-8-9-17-16(10-15)12(2)18(24-17)19(21)23-11-13-4-6-14(20)7-5-13/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6907 kcal/mol

Physical Properties
Molecular Weight: 389.245 g/mol	logS: -6.76121	SlogP: 5.52582	Reactive groups: 0

Topological Properties
Globularity: 0.0304482	Sterimol/B1: 3.61627	Sterimol/B2: 3.62002	Sterimol/B3: 4.52584
Sterimol/B4: 6.10536	Sterimol/L: 20.2672

Surface and Volume Properties
Accessible surface: 639.197	Positive charged surface: 340.186	Negative charged surface: 293.475	Volume: 332.5
Hydrophobic surface: 558.602	Hydrophilic surface: 80.595

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.