MMsINC Database Search


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MMsINC code: MMs01276694

Type: Neutral
Formula: C₁₆H₁₆FN₃O₆

SMILES:

Fc1ccccc1OCC(OCC(=O)C=1C(=O)N(C)C(=O)N(C)C=1N)=O

InChI:

InChI=1/C16H16FN3O6/c1-19-14(18)13(15(23)20(2)16(19)24)10(21)7-26-12(22)8-25-11-6-4-3-5-9(11)17/h3-6H,7-8,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7466 kcal/mol

Physical Properties
Molecular Weight: 365.317 g/mol	logS: -3.136	SlogP: 0.0109	Reactive groups: 1

Topological Properties
Globularity: 0.00591074	Sterimol/B1: 2.52541	Sterimol/B2: 2.67202	Sterimol/B3: 2.77535
Sterimol/B4: 6.70225	Sterimol/L: 19.4556

Surface and Volume Properties
Accessible surface: 599.041	Positive charged surface: 395.489	Negative charged surface: 203.552	Volume: 308.25
Hydrophobic surface: 411.883	Hydrophilic surface: 187.158

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.