MMsINC Database Search


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

MMsINC code: MMs01745322

Type: Neutral
Formula: C₁₂H₁₂FNO₂

SMILES:

Fc1cc2c([nH]c(C(OCC)=O)c2C)cc1

InChI:

InChI=1/C12H12FNO2/c1-3-16-12(15)11-7(2)9-6-8(13)4-5-10(9)14-11/h4-6,14H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2965 kcal/mol

Physical Properties
Molecular Weight: 221.231 g/mol	logS: -2.99209	SlogP: 2.79212	Reactive groups: 0

Topological Properties
Globularity: 0.0156189	Sterimol/B1: 2.37516	Sterimol/B2: 2.51373	Sterimol/B3: 3.48239
Sterimol/B4: 5.63791	Sterimol/L: 14.5625

Surface and Volume Properties
Accessible surface: 437.124	Positive charged surface: 256.434	Negative charged surface: 175.565	Volume: 205.375
Hydrophobic surface: 352.56	Hydrophilic surface: 84.564

Pharmacophoric Properties
Hydrogen bond donors: 1	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.