MMsINC Database Search


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MMsINC code: MMs02806362

Type: Neutral
Formula: C₁₈H₁₃F₆NO₅

SMILES:

FC(F)(F)C(O)(C(F)(F)F)c1cc(C)c(OC(=O)c2ccc([N+](=O)[O-])cc2)
c(c1)C

InChI:

InChI=1/C18H13F6NO5/c1-9-7-12(16(27,17(19,20)21)18(22,23)24)8-10(2)14(9)30-15(26)11-3-5-13(6-4-11)25(28)29/h3-8,27H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.368 kcal/mol

Physical Properties
Molecular Weight: 437.292 g/mol	logS: -6.54711	SlogP: 5.89434	Reactive groups: 0

Topological Properties
Globularity: 0.0757061	Sterimol/B1: 2.25482	Sterimol/B2: 3.22376	Sterimol/B3: 4.5099
Sterimol/B4: 7.22794	Sterimol/L: 18.1391

Surface and Volume Properties
Accessible surface: 594.929	Positive charged surface: 210.396	Negative charged surface: 384.534	Volume: 327
Hydrophobic surface: 298.949	Hydrophilic surface: 295.98

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.