MMsINC Database Search


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MMsINC code: MMs00050865

Type: Neutral
Formula: C₁₄H₆ClF₃N₂O₆

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F)=O

InChI:

InChI=1/C14H6ClF3N2O6/c15-9-3-1-7(5-10(9)19(22)23)13(21)26-12-4-2-8(14(16,17)18)6-11(12)20(24)25/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.829 kcal/mol

Physical Properties
Molecular Weight: 390.657 g/mol	logS: -6.87024	SlogP: 4.7059	Reactive groups: 0

Topological Properties
Globularity: 0.0931543	Sterimol/B1: 2.67441	Sterimol/B2: 2.8149	Sterimol/B3: 5.36515
Sterimol/B4: 5.44749	Sterimol/L: 16.5077

Surface and Volume Properties
Accessible surface: 535.977	Positive charged surface: 137.846	Negative charged surface: 398.131	Volume: 274.125
Hydrophobic surface: 269.713	Hydrophilic surface: 266.264

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.