MMsINC Database Search


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MMsINC code: MMs03343727

Type: Neutral
Formula: C₁₈H₁₇F₃N₂O₄

SMILES:

FC(F)(F)c1cc(NC(=O)NC(Cc2ccc(O)cc2)C(OC)=O)ccc1

InChI:

InChI=1/C18H17F3N2O4/c1-27-16(25)15(9-11-5-7-14(24)8-6-11)23-17(26)22-13-4-2-3-12(10-13)18(19,20)21/h2-8,10,15,24H,9H2,1H3,(H2,22,23,26)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7311 kcal/mol

Physical Properties
Molecular Weight: 382.338 g/mol	logS: -4.36033	SlogP: 3.62827	Reactive groups: 0

Topological Properties
Globularity: 0.0863594	Sterimol/B1: 2.05608	Sterimol/B2: 3.51393	Sterimol/B3: 3.79246
Sterimol/B4: 11.5937	Sterimol/L: 14.6791

Surface and Volume Properties
Accessible surface: 626.254	Positive charged surface: 340.181	Negative charged surface: 286.072	Volume: 325.5
Hydrophobic surface: 396.299	Hydrophilic surface: 229.955

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.