MMsINC Database Search


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

MMsINC code: MMs01319703

Type: Neutral
Formula: C₁₆H₁₆FNO₂

SMILES:

Fc1ccc(cc1)C(NC(C)c1ccccc1)C(O)=O

InChI:

InChI=1/C16H16FNO2/c1-11(12-5-3-2-4-6-12)18-15(16(19)20)13-7-9-14(17)10-8-13/h2-11,15,18H,1H3,(H,19,20)/t11-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3181 kcal/mol

Physical Properties
Molecular Weight: 273.307 g/mol	logS: -3.51131	SlogP: 3.4932	Reactive groups: 0

Topological Properties
Globularity: 0.136932	Sterimol/B1: 1.969	Sterimol/B2: 3.33448	Sterimol/B3: 5.37681
Sterimol/B4: 6.15455	Sterimol/L: 14.5423

Surface and Volume Properties
Accessible surface: 505.715	Positive charged surface: 273.752	Negative charged surface: 231.962	Volume: 264.375
Hydrophobic surface: 402.26	Hydrophilic surface: 103.455

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