MMsINC Database Search


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

MMsINC code: MMs00806636

Type: Neutral
Formula: C₁₉H₁₆FNO₃

SMILES:

Fc1ccc(cc1)-c1oc(cc1)CNCc1ccc(cc1)C(O)=O

InChI:

InChI=1/C19H16FNO3/c20-16-7-5-14(6-8-16)18-10-9-17(24-18)12-21-11-13-1-3-15(4-2-13)19(22)23/h1-10,21H,11-12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2441 kcal/mol

Physical Properties
Molecular Weight: 325.339 g/mol	logS: -5.30441	SlogP: 4.6065	Reactive groups: 0

Topological Properties
Globularity: 0.0755914	Sterimol/B1: 2.55949	Sterimol/B2: 4.02392	Sterimol/B3: 4.95011
Sterimol/B4: 5.20533	Sterimol/L: 18.4199

Surface and Volume Properties
Accessible surface: 597.009	Positive charged surface: 334.13	Negative charged surface: 262.879	Volume: 305
Hydrophobic surface: 470.515	Hydrophilic surface: 126.494

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