MMsINC Database Search


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

MMsINC code: MMs01721411

Type: Neutral
Formula: C₁₇H₁₄BrFO₄

SMILES:

Brc1cc(F)ccc1OC(=O)\C=C\c1cc(OC)ccc1OC

InChI:

InChI=1/C17H14BrFO4/c1-21-13-5-7-15(22-2)11(9-13)3-8-17(20)23-16-6-4-12(19)10-14(16)18/h3-10H,1-2H3/b8-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6943 kcal/mol

Physical Properties
Molecular Weight: 381.197 g/mol	logS: -5.49089	SlogP: 4.2242	Reactive groups: 0

Topological Properties
Globularity: 0.0425321	Sterimol/B1: 2.55928	Sterimol/B2: 3.70634	Sterimol/B3: 4.88878
Sterimol/B4: 8.96873	Sterimol/L: 16.9803

Surface and Volume Properties
Accessible surface: 588.735	Positive charged surface: 323.276	Negative charged surface: 265.459	Volume: 308.25
Hydrophobic surface: 543.543	Hydrophilic surface: 45.192

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.