MMsINC Database Search


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MMsINC code: MMs01082749

Type: Neutral
Formula: C₁₈H₁₇F₃N₂O₄

SMILES:

FC(F)(F)C(Oc1ccccc1)(NC(=O)Nc1ccc(cc1)C)C(OC)=O

InChI:

InChI=1/C18H17F3N2O4/c1-12-8-10-13(11-9-12)22-16(25)23-17(15(24)26-2,18(19,20)21)27-14-6-4-3-5-7-14/h3-11H,1-2H3,(H2,22,23,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.465 kcal/mol

Physical Properties
Molecular Weight: 382.338 g/mol	logS: -5.29395	SlogP: 4.04702	Reactive groups: 1

Topological Properties
Globularity: 0.119645	Sterimol/B1: 4.30853	Sterimol/B2: 4.48495	Sterimol/B3: 4.70008
Sterimol/B4: 5.43481	Sterimol/L: 16.8279

Surface and Volume Properties
Accessible surface: 608.216	Positive charged surface: 333.855	Negative charged surface: 274.361	Volume: 322.875
Hydrophobic surface: 469.976	Hydrophilic surface: 138.24

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.