MMsINC Database Search


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MMsINC code: MMs01525877

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O₆

SMILES:

Clc1cc(NC(=O)COC(=O)c2ccc(Cl)cc2[N+](=O)[O-])ccc1OC

InChI:

InChI=1/C16H12Cl2N2O6/c1-25-14-5-3-10(7-12(14)18)19-15(21)8-26-16(22)11-4-2-9(17)6-13(11)20(23)24/h2-7H,8H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.486 kcal/mol

Physical Properties
Molecular Weight: 399.186 g/mol	logS: -6.07223	SlogP: 3.7057	Reactive groups: 0

Topological Properties
Globularity: 0.0256687	Sterimol/B1: 2.8531	Sterimol/B2: 2.96706	Sterimol/B3: 3.7323
Sterimol/B4: 6.39394	Sterimol/L: 18.906

Surface and Volume Properties
Accessible surface: 622.933	Positive charged surface: 285.492	Negative charged surface: 337.441	Volume: 317.25
Hydrophobic surface: 472.188	Hydrophilic surface: 150.745

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.