MMsINC Database Search


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MMsINC code: MMs00590542

Type: Neutral
Formula: C₁₃H₇ClF₃NO₃

SMILES:

Clc1ccc(Oc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1

InChI:

InChI=1/C13H7ClF3NO3/c14-8-1-4-10(5-2-8)21-12-6-3-9(18(19)20)7-11(12)13(15,16)17/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6667 kcal/mol

Physical Properties
Molecular Weight: 317.65 g/mol	logS: -5.74866	SlogP: 5.3708	Reactive groups: 0

Topological Properties
Globularity: 0.0928772	Sterimol/B1: 2.33717	Sterimol/B2: 4.49488	Sterimol/B3: 4.82281
Sterimol/B4: 4.86743	Sterimol/L: 14.7669

Surface and Volume Properties
Accessible surface: 476.178	Positive charged surface: 137.158	Negative charged surface: 339.02	Volume: 238.375
Hydrophobic surface: 297.945	Hydrophilic surface: 178.233

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.