MMsINC Database Search


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MMsINC code: MMs00692540

Type: Neutral
Formula: C₁₇H₁₃F₆NO₃

SMILES:

FC(F)(F)C(O)(C(F)(F)F)c1ccc(N(C(Oc2ccccc2)=O)C)cc1

InChI:

InChI=1/C17H13F6NO3/c1-24(14(25)27-13-5-3-2-4-6-13)12-9-7-11(8-10-12)15(26,16(18,19)20)17(21,22)23/h2-10,26H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.909 kcal/mol

Physical Properties
Molecular Weight: 393.283 g/mol	logS: -5.22713	SlogP: 5.7853	Reactive groups: 0

Topological Properties
Globularity: 0.0840019	Sterimol/B1: 2.16076	Sterimol/B2: 2.59443	Sterimol/B3: 4.63161
Sterimol/B4: 6.97064	Sterimol/L: 16.6323

Surface and Volume Properties
Accessible surface: 575.246	Positive charged surface: 258.555	Negative charged surface: 316.691	Volume: 303.875
Hydrophobic surface: 357.521	Hydrophilic surface: 217.725

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.