MMsINC Database Search


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

MMsINC code: MMs00122149

Type: Neutral
Formula: C₁₂H₁₄FNO₂

SMILES:

Fc1cc(ccc1)C(=O)NCC1OCCC1

InChI:

InChI=1/C12H14FNO2/c13-10-4-1-3-9(7-10)12(15)14-8-11-5-2-6-16-11/h1,3-4,7,11H,2,5-6,8H2,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1091 kcal/mol

Physical Properties
Molecular Weight: 223.247 g/mol	logS: -2.52101	SlogP: 1.7345	Reactive groups: 0

Topological Properties
Globularity: 0.0311866	Sterimol/B1: 2.8189	Sterimol/B2: 3.21725	Sterimol/B3: 3.54063
Sterimol/B4: 4.91536	Sterimol/L: 14.3478

Surface and Volume Properties
Accessible surface: 447.244	Positive charged surface: 283.892	Negative charged surface: 163.352	Volume: 211.625
Hydrophobic surface: 395.53	Hydrophilic surface: 51.714

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

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.