MMsINC Database Search


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

MMsINC code: MMs02145315

Type: Neutral
Formula: C₉H₈FNO₃

SMILES:

Fc1cccc(NC(=O)C)c1C(O)=O

InChI:

InChI=1/C9H8FNO3/c1-5(12)11-7-4-2-3-6(10)8(7)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9269 kcal/mol

Physical Properties
Molecular Weight: 197.165 g/mol	logS: -1.85871	SlogP: 1.4823	Reactive groups: 0

Topological Properties
Globularity: 0.0517343	Sterimol/B1: 2.75421	Sterimol/B2: 2.94773	Sterimol/B3: 4.33945
Sterimol/B4: 5.33486	Sterimol/L: 11.0452

Surface and Volume Properties
Accessible surface: 373.599	Positive charged surface: 193.96	Negative charged surface: 179.64	Volume: 167.625
Hydrophobic surface: 243.264	Hydrophilic surface: 130.335

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02145316
MAYBRIDGE-ZINC00166840