MMsINC Database Search


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

MMsINC code: MMs01436260

Type: Neutral
Formula: C₁₅H₁₉FN₂O₄

SMILES:

Fc1cc(ccc1)C(=O)NCC(OCC(=O)NC(CC)C)=O

InChI:

InChI=1/C15H19FN2O4/c1-3-10(2)18-13(19)9-22-14(20)8-17-15(21)11-5-4-6-12(16)7-11/h4-7,10H,3,8-9H2,1-2H3,(H,17,21)(H,18,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9467 kcal/mol

Physical Properties
Molecular Weight: 310.325 g/mol	logS: -3.26292	SlogP: 1.0134	Reactive groups: 1

Topological Properties
Globularity: 0.0273253	Sterimol/B1: 2.34177	Sterimol/B2: 2.93688	Sterimol/B3: 5.0469
Sterimol/B4: 5.33379	Sterimol/L: 19.3214

Surface and Volume Properties
Accessible surface: 586.891	Positive charged surface: 357.869	Negative charged surface: 229.021	Volume: 286.5
Hydrophobic surface: 413.301	Hydrophilic surface: 173.59

Pharmacophoric Properties
Hydrogen bond donors: 2	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.