MMsINC Database Search


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MMsINC code: MMs00048312

Type: Neutral
Formula: C₁₅H₁₀F₃NO₅

SMILES:

FC(F)(F)c1cc(Oc2ccc(cc2[N+](=O)[O-])C(OC)=O)ccc1

InChI:

InChI=1/C15H10F3NO5/c1-23-14(20)9-5-6-13(12(7-9)19(21)22)24-11-4-2-3-10(8-11)15(16,17)18/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2174 kcal/mol

Physical Properties
Molecular Weight: 341.241 g/mol	logS: -5.3961	SlogP: 4.504	Reactive groups: 0

Topological Properties
Globularity: 0.100366	Sterimol/B1: 2.55811	Sterimol/B2: 3.97842	Sterimol/B3: 4.35787
Sterimol/B4: 8.17049	Sterimol/L: 14.7638

Surface and Volume Properties
Accessible surface: 532.778	Positive charged surface: 240.207	Negative charged surface: 292.572	Volume: 268.25
Hydrophobic surface: 310.767	Hydrophilic surface: 222.011

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.