MMsINC Database Search


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MMsINC code: MMs01111658

Type: Neutral
Formula: C₁₇H₂₀F₄N₂O₃

SMILES:

Fc1ccc(cc1)C(NC(=O)N1CCCCC1)(C(OCC)=O)C(F)(F)F

InChI:

InChI=1/C17H20F4N2O3/c1-2-26-14(24)16(17(19,20)21,12-6-8-13(18)9-7-12)22-15(25)23-10-4-3-5-11-23/h6-9H,2-5,10-11H2,1H3,(H,22,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5925 kcal/mol

Physical Properties
Molecular Weight: 376.35 g/mol	logS: -4.13374	SlogP: 4.0733	Reactive groups: 1

Topological Properties
Globularity: 0.290262	Sterimol/B1: 2.35571	Sterimol/B2: 2.80564	Sterimol/B3: 6.33888
Sterimol/B4: 9.68543	Sterimol/L: 12.7187

Surface and Volume Properties
Accessible surface: 564.286	Positive charged surface: 338.984	Negative charged surface: 225.303	Volume: 317.125
Hydrophobic surface: 434.483	Hydrophilic surface: 129.803

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.