MMsINC Database Search


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

MMsINC code: MMs02616244

Type: Neutral
Formula: C₁₀H₁₂FNO₂

SMILES:

Fc1ccccc1CC(N)CC(O)=O

InChI:

InChI=1/C10H12FNO2/c11-9-4-2-1-3-7(9)5-8(12)6-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1549 kcal/mol

Physical Properties
Molecular Weight: 197.209 g/mol	logS: -1.28401	SlogP: 1.17017	Reactive groups: 0

Topological Properties
Globularity: 0.103714	Sterimol/B1: 2.42904	Sterimol/B2: 3.26439	Sterimol/B3: 3.39833
Sterimol/B4: 5.02548	Sterimol/L: 13.0844

Surface and Volume Properties
Accessible surface: 391.509	Positive charged surface: 228.494	Negative charged surface: 163.015	Volume: 183.75
Hydrophobic surface: 261.455	Hydrophilic surface: 130.054

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