MMsINC Database Search


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

MMsINC code: MMs01291351

Type: Neutral
Formula: C₁₂H₆Cl₃NO₃

SMILES:

Clc1cc(Cl)cc(Cl)c1Oc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C12H6Cl3NO3/c13-7-5-8(14)12(9(15)6-7)19-11-4-2-1-3-10(11)16(17)18/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0428 kcal/mol

Physical Properties
Molecular Weight: 318.543 g/mol	logS: -6.16069	SlogP: 5.3473	Reactive groups: 0

Topological Properties
Globularity: 0.14942	Sterimol/B1: 2.95027	Sterimol/B2: 4.74243	Sterimol/B3: 4.75795
Sterimol/B4: 6.36967	Sterimol/L: 13.4326

Surface and Volume Properties
Accessible surface: 468.024	Positive charged surface: 124.86	Negative charged surface: 343.164	Volume: 242.625
Hydrophobic surface: 393.005	Hydrophilic surface: 75.019

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.