MMsINC Database Search


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MMsINC code: MMs00370323

Type: Neutral
Formula: C₁₃H₆Cl₂N₂O₆

SMILES:

Clc1cc(Cl)ccc1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

InChI:

InChI=1/C13H6Cl2N2O6/c14-8-1-2-12(11(15)5-8)23-13(18)7-3-9(16(19)20)6-10(4-7)17(21)22/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0729 kcal/mol

Physical Properties
Molecular Weight: 357.105 g/mol	logS: -6.54798	SlogP: 4.029	Reactive groups: 0

Topological Properties
Globularity: 0.0681465	Sterimol/B1: 2.49866	Sterimol/B2: 5.26532	Sterimol/B3: 5.34902
Sterimol/B4: 5.80224	Sterimol/L: 16.2434

Surface and Volume Properties
Accessible surface: 529.759	Positive charged surface: 136.684	Negative charged surface: 393.076	Volume: 263.75
Hydrophobic surface: 340.211	Hydrophilic surface: 189.548

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.