MMsINC Database Search


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MMsINC code: MMs00068306

Type: Neutral
Formula: C₁₄H₁₅F₃N₂O₅

SMILES:

FC(F)(F)C1(O)NC(=O)NC(C1C(OCC)=O)c1ccc(O)cc1

InChI:

InChI=1/C14H15F3N2O5/c1-2-24-11(21)9-10(7-3-5-8(20)6-4-7)18-12(22)19-13(9,23)14(15,16)17/h3-6,9-10,20,23H,2H2,1H3,(H2,18,19,22)/t9-,10+,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9381 kcal/mol

Physical Properties
Molecular Weight: 348.277 g/mol	logS: -2.58739	SlogP: 1.6917	Reactive groups: 0

Topological Properties
Globularity: 0.174256	Sterimol/B1: 2.46763	Sterimol/B2: 2.82628	Sterimol/B3: 4.44583
Sterimol/B4: 10.4681	Sterimol/L: 13.4246

Surface and Volume Properties
Accessible surface: 514.602	Positive charged surface: 287.5	Negative charged surface: 227.102	Volume: 276.375
Hydrophobic surface: 228.845	Hydrophilic surface: 285.757

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.