MMsINC Database Search


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MMsINC code: MMs02317686

Type: Neutral
Formula: C₁₃H₈F₃NO₃

SMILES:

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

InChI:

InChI=1/C13H8F3NO3/c14-13(15,16)9-2-1-3-12(8-9)20-11-6-4-10(5-7-11)17(18)19/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8179 kcal/mol

Physical Properties
Molecular Weight: 283.205 g/mol	logS: -5.01437	SlogP: 4.7174	Reactive groups: 0

Topological Properties
Globularity: 0.114337	Sterimol/B1: 3.30573	Sterimol/B2: 3.61774	Sterimol/B3: 3.63535
Sterimol/B4: 5.54462	Sterimol/L: 13.1995

Surface and Volume Properties
Accessible surface: 456.703	Positive charged surface: 159.833	Negative charged surface: 296.87	Volume: 226.25
Hydrophobic surface: 271.807	Hydrophilic surface: 184.896

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