MMsINC Database Search


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

MMsINC code: MMs03219158

Type: Neutral
Formula: C₈H₆F₂O₂

SMILES:

Fc1cccc(F)c1OC(=O)C

InChI:

InChI=1/C8H6F2O2/c1-5(11)12-8-6(9)3-2-4-7(8)10/h2-4H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.248 kcal/mol

Physical Properties
Molecular Weight: 172.13 g/mol	logS: -2.32836	SlogP: 1.8901	Reactive groups: 0

Topological Properties
Globularity: 0.0452813	Sterimol/B1: 2.57697	Sterimol/B2: 3.13266	Sterimol/B3: 3.86872
Sterimol/B4: 3.8697	Sterimol/L: 10.9263

Surface and Volume Properties
Accessible surface: 338.497	Positive charged surface: 158.662	Negative charged surface: 179.836	Volume: 141.75
Hydrophobic surface: 299.676	Hydrophilic surface: 38.821

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.