MMsINC Database Search


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

MMsINC code: MMs02242848

Type: Neutral
Formula: C₁₀H₁₂FNO₂

SMILES:

FC(C(N)C(OC)=O)c1ccccc1

InChI:

InChI=1/C10H12FNO2/c1-14-10(13)9(12)8(11)7-5-3-2-4-6-7/h2-6,8-9H,12H2,1H3/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4014 kcal/mol

Physical Properties
Molecular Weight: 197.209 g/mol	logS: -1.78166	SlogP: 1.293	Reactive groups: 1

Topological Properties
Globularity: 0.0804921	Sterimol/B1: 2.78191	Sterimol/B2: 3.43838	Sterimol/B3: 3.86353
Sterimol/B4: 3.95612	Sterimol/L: 13.1519

Surface and Volume Properties
Accessible surface: 397.462	Positive charged surface: 251.4	Negative charged surface: 146.062	Volume: 186.25
Hydrophobic surface: 288.892	Hydrophilic surface: 108.57

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.