MMsINC Database Search


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MMsINC code: MMs01448895

Type: Neutral
Formula: C₁₇H₁₇FN₂O₃

SMILES:

Fc1ccc(cc1)C(NC(=O)COc1ccccc1C(=O)N)C

InChI:

InChI=1/C17H17FN2O3/c1-11(12-6-8-13(18)9-7-12)20-16(21)10-23-15-5-3-2-4-14(15)17(19)22/h2-9,11H,10H2,1H3,(H2,19,22)(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6826 kcal/mol

Physical Properties
Molecular Weight: 316.332 g/mol	logS: -4.25004	SlogP: 2.2763	Reactive groups: 0

Topological Properties
Globularity: 0.0420725	Sterimol/B1: 2.18231	Sterimol/B2: 3.0521	Sterimol/B3: 5.19755
Sterimol/B4: 6.62103	Sterimol/L: 16.9147

Surface and Volume Properties
Accessible surface: 567.928	Positive charged surface: 327.515	Negative charged surface: 240.414	Volume: 293.875
Hydrophobic surface: 411.021	Hydrophilic surface: 156.907

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

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Ions/Tautomers related molecules: no related molecules available.