MMsINC Database Search


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

MMsINC code: MMs03086193

Type: Neutral
Formula: C₁₆H₁₆FN₃O₄

SMILES:

Fc1cc(N2CC(OC2=O)CNC(=O)C)ccc1-c1onc(c1)C

InChI:

InChI=1/C16H16FN3O4/c1-9-5-15(24-19-9)13-4-3-11(6-14(13)17)20-8-12(23-16(20)22)7-18-10(2)21/h3-6,12H,7-8H2,1-2H3,(H,18,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1145 kcal/mol

Physical Properties
Molecular Weight: 333.319 g/mol	logS: -3.53647	SlogP: 2.25042	Reactive groups: 0

Topological Properties
Globularity: 0.0346194	Sterimol/B1: 3.02297	Sterimol/B2: 3.1741	Sterimol/B3: 4.24789
Sterimol/B4: 4.39194	Sterimol/L: 20.0904

Surface and Volume Properties
Accessible surface: 584.324	Positive charged surface: 339.417	Negative charged surface: 244.908	Volume: 291.75
Hydrophobic surface: 443.286	Hydrophilic surface: 141.038

Pharmacophoric Properties
Hydrogen bond donors: 1	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.