MMsINC Database Search


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

MMsINC code: MMs01415546

Type: Tautomer
Formula: C₈H₄Cl₂F₂O₃

SMILES:

Clc1cc(Cl)cc(C(O)=O)c1OC(F)F

InChI:

InChI=1/C8H4Cl2F2O3/c9-3-1-4(7(13)14)6(5(10)2-3)15-8(11)12/h1-2,8H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7798 kcal/mol

Physical Properties
Molecular Weight: 257.019 g/mol	logS: -2.95711	SlogP: 3.7129	Reactive groups: 0

Topological Properties
Globularity: 0.0646126	Sterimol/B1: 2.5807	Sterimol/B2: 2.8346	Sterimol/B3: 3.91969
Sterimol/B4: 6.37187	Sterimol/L: 10.8903

Surface and Volume Properties
Accessible surface: 374.973	Positive charged surface: 128.959	Negative charged surface: 246.014	Volume: 178.5
Hydrophobic surface: 228.156	Hydrophilic surface: 146.817

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:

Parent related molecule:

MMs01415545
ENAMINE-ZINC03394060