MMsINC Database Search


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

ACROSORGANICS-ZINC00164540

MMsINC code: MMs00006187

Type: Neutral
Formula: C₇H₄F₂O₂

SMILES:

Fc1cccc(F)c1C(O)=O

InChI:

InChI=1/C7H4F2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.788 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 158.103 g/mol	logS: -1.94424	SlogP: 1.663	Reactive groups: 0

Topological Properties
Globularity: 0.052563	Sterimol/B1: 2.56366	Sterimol/B2: 3.16954	Sterimol/B3: 3.87909
Sterimol/B4: 3.8792	Sterimol/L: 9.82417

Surface and Volume Properties
Accessible surface: 303.918	Positive charged surface: 129.363	Negative charged surface: 174.555	Volume: 123.875
Hydrophobic surface: 210.035	Hydrophilic surface: 93.883

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

MMs00006188
ACROSORGANICS-ZINC00164540