MMsINC Database Search


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MMsINC code: MMs02120785

Type: Neutral
Formula: C₁₃H₁₃F₆NO₃

SMILES:

FC(F)(F)COc1ccc(OCC(F)(F)F)cc1C(=O)NCC

InChI:

InChI=1/C13H13F6NO3/c1-2-20-11(21)9-5-8(22-6-12(14,15)16)3-4-10(9)23-7-13(17,18)19/h3-5H,2,6-7H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8943 kcal/mol

Physical Properties
Molecular Weight: 345.239 g/mol	logS: -4.12496	SlogP: 4.1583	Reactive groups: 0

Topological Properties
Globularity: 0.032887	Sterimol/B1: 1.98243	Sterimol/B2: 2.63517	Sterimol/B3: 2.64231
Sterimol/B4: 11.3135	Sterimol/L: 13.5843

Surface and Volume Properties
Accessible surface: 546.656	Positive charged surface: 248.783	Negative charged surface: 297.873	Volume: 261.625
Hydrophobic surface: 260.479	Hydrophilic surface: 286.177

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.