MMsINC Database Search


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

MMsINC code: MMs00022847

Type: Neutral
Formula: C₈H₆F₂O₃

SMILES:

Fc1c(cccc1F)C(O)C(O)=O

InChI:

InChI=1/C8H6F2O3/c9-5-3-1-2-4(6(5)10)7(11)8(12)13/h1-3,7,11H,(H,12,13)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6855 kcal/mol

Physical Properties
Molecular Weight: 188.129 g/mol	logS: -1.7417	SlogP: 1.1783	Reactive groups: 0

Topological Properties
Globularity: 0.142741	Sterimol/B1: 2.48616	Sterimol/B2: 2.56644	Sterimol/B3: 3.46701
Sterimol/B4: 4.99667	Sterimol/L: 9.98678

Surface and Volume Properties
Accessible surface: 333.465	Positive charged surface: 154.63	Negative charged surface: 178.834	Volume: 146.5
Hydrophobic surface: 205.15	Hydrophilic surface: 128.315

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00022848
ALFAAESAR-ZINC02169774