MMsINC Database Search


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MMsINC code: MMs01355162

Type: Neutral
Formula: C₂₂H₁₇FN₂O₄

SMILES:

Fc1ccccc1N(C(=O)COC(=O)c1cc2c(cc1O)cccc2)CCC#N

InChI:

InChI=1/C22H17FN2O4/c23-18-8-3-4-9-19(18)25(11-5-10-24)21(27)14-29-22(28)17-12-15-6-1-2-7-16(15)13-20(17)26/h1-4,6-9,12-13,26H,5,11,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.767 kcal/mol

Physical Properties
Molecular Weight: 392.386 g/mol	logS: -5.72725	SlogP: 3.78818	Reactive groups: 0

Topological Properties
Globularity: 0.0376268	Sterimol/B1: 2.53146	Sterimol/B2: 3.31372	Sterimol/B3: 4.12399
Sterimol/B4: 9.33335	Sterimol/L: 17.7781

Surface and Volume Properties
Accessible surface: 651.994	Positive charged surface: 344.352	Negative charged surface: 296.571	Volume: 357
Hydrophobic surface: 471.715	Hydrophilic surface: 180.279

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.