MMsINC Database Search


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

ALFAAESAR-ZINC02574947

MMsINC code: MMs00024017

Type: Neutral
Formula: C₈H₆F₂O₂

SMILES:

Fc1c(C(O)=O)c(F)ccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.722 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 172.13 g/mol	logS: -2.10471	SlogP: 1.97142	Reactive groups: 0

Topological Properties
Globularity: 0.0560013	Sterimol/B1: 2.53411	Sterimol/B2: 2.62374	Sterimol/B3: 3.11013
Sterimol/B4: 5.62459	Sterimol/L: 10.149

Surface and Volume Properties
Accessible surface: 333.166	Positive charged surface: 158.062	Negative charged surface: 175.104	Volume: 140.75
Hydrophobic surface: 238.93	Hydrophilic surface: 94.236

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00024018
ALFAAESAR-ZINC02574947