MMsINC Database Search


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

MMsINC code: MMs02263905

Type: Neutral
Formula: C₁₄H₉Br₂F₃O

SMILES:

Brc1ccccc1C(O)(C(F)(F)F)c1ccccc1Br

InChI:

InChI=1/C14H9Br2F3O/c15-11-7-3-1-5-9(11)13(20,14(17,18)19)10-6-2-4-8-12(10)16/h1-8,20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.922 kcal/mol

Physical Properties
Molecular Weight: 410.027 g/mol	logS: -6.18757	SlogP: 5.7412	Reactive groups: 0

Topological Properties
Globularity: 0.190145	Sterimol/B1: 2.67996	Sterimol/B2: 4.25174	Sterimol/B3: 4.60745
Sterimol/B4: 5.04318	Sterimol/L: 12.0555

Surface and Volume Properties
Accessible surface: 451.332	Positive charged surface: 149.803	Negative charged surface: 301.528	Volume: 265.375
Hydrophobic surface: 367.304	Hydrophilic surface: 84.028

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.