MMsINC Database Search


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

MMsINC code: MMs02231359

Type: Neutral
Formula: C₈H₅FO₄

SMILES:

Fc1cc(C(O)=O)c(cc1)C(O)=O

InChI:

InChI=1/C8H5FO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,(H,10,11)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5685 kcal/mol

Physical Properties
Molecular Weight: 184.122 g/mol	logS: -1.61866	SlogP: 1.2221	Reactive groups: 0

Topological Properties
Globularity: 0.0307556	Sterimol/B1: 2.39134	Sterimol/B2: 2.8741	Sterimol/B3: 3.80479
Sterimol/B4: 4.97771	Sterimol/L: 9.19238

Surface and Volume Properties
Accessible surface: 332.279	Positive charged surface: 166.496	Negative charged surface: 165.783	Volume: 144.75
Hydrophobic surface: 162.318	Hydrophilic surface: 169.961

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02231360
NCID-ZINC01571174