MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00603293

Type: Neutral
Formula: C₁₃H₆ClF₂NO₄

SMILES:

Clc1cc(OC(=O)c2c(F)cccc2F)ccc1[N+](=O)[O-]

InChI:

InChI=1/C13H6ClF2NO4/c14-8-6-7(4-5-11(8)17(19)20)21-13(18)12-9(15)2-1-3-10(12)16/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5948 kcal/mol

Physical Properties
Molecular Weight: 313.643 g/mol	logS: -5.61342	SlogP: 3.7456	Reactive groups: 0

Topological Properties
Globularity: 0.0140054	Sterimol/B1: 2.52373	Sterimol/B2: 3.29831	Sterimol/B3: 4.03681
Sterimol/B4: 4.55082	Sterimol/L: 15.5348

Surface and Volume Properties
Accessible surface: 475.868	Positive charged surface: 160.995	Negative charged surface: 314.874	Volume: 236.125
Hydrophobic surface: 370.248	Hydrophilic surface: 105.62

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.