MMsINC Database Search


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MMsINC code: MMs01439837

Type: Neutral
Formula: C₁₆H₂₂FN₃O₄

SMILES:

Fc1cc(ccc1NC(=O)COC(=O)C(NC(=O)N)CC(C)C)C

InChI:

InChI=1/C16H22FN3O4/c1-9(2)6-13(20-16(18)23)15(22)24-8-14(21)19-12-5-4-10(3)7-11(12)17/h4-5,7,9,13H,6,8H2,1-3H3,(H,19,21)(H3,18,20,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8259 kcal/mol

Physical Properties
Molecular Weight: 339.367 g/mol	logS: -4.44324	SlogP: 1.69882	Reactive groups: 0

Topological Properties
Globularity: 0.0496846	Sterimol/B1: 2.70893	Sterimol/B2: 3.91778	Sterimol/B3: 4.61538
Sterimol/B4: 5.15695	Sterimol/L: 18.6052

Surface and Volume Properties
Accessible surface: 613.107	Positive charged surface: 399.878	Negative charged surface: 213.229	Volume: 315.375
Hydrophobic surface: 388.874	Hydrophilic surface: 224.233

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules: no related molecules available.