MMsINC Database Search


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MMsINC code: MMs01549006

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O₆

SMILES:

Clc1cc(C(OCC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])=O)c(OC)cc1

InChI:

InChI=1/C16H12Cl2N2O6/c1-25-14-5-3-9(17)6-11(14)16(22)26-8-15(21)19-12-7-10(18)2-4-13(12)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)=111.244 kcal/mol

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

Topological Properties
Globularity: 0.012697	Sterimol/B1: 2.63741	Sterimol/B2: 2.72024	Sterimol/B3: 3.24525
Sterimol/B4: 8.24303	Sterimol/L: 16.8731

Surface and Volume Properties
Accessible surface: 620.993	Positive charged surface: 285.165	Negative charged surface: 335.828	Volume: 319.125
Hydrophobic surface: 476.443	Hydrophilic surface: 144.55

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.