MMsINC Database Search


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

MMsINC code: MMs02821684

Type: Neutral
Formula: C₁₂H₆Cl₃NO₃

SMILES:

Clc1cc(Cl)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9724 kcal/mol

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

Topological Properties
Globularity: 0.131823	Sterimol/B1: 2.74984	Sterimol/B2: 3.67133	Sterimol/B3: 4.67677
Sterimol/B4: 6.77991	Sterimol/L: 13.9686

Surface and Volume Properties
Accessible surface: 476.176	Positive charged surface: 127.194	Negative charged surface: 348.982	Volume: 244
Hydrophobic surface: 400.464	Hydrophilic surface: 75.712

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.