MMsINC Database Search


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MMsINC code: MMs03915261

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O₆

SMILES:

ClC(Cl)=C(c1cc(C)c(O)c([N+](=O)[O-])c1)c1cc(C)c(O)c([N+](=O)
[O-])c1

InChI:

InChI=1/C16H12Cl2N2O6/c1-7-3-9(5-11(14(7)21)19(23)24)13(16(17)18)10-4-8(2)15(22)12(6-10)20(25)26/h3-6,21-22H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.32 kcal/mol

Physical Properties
Molecular Weight: 399.186 g/mol	logS: -6.47132	SlogP: 4.65173	Reactive groups: 0

Topological Properties
Globularity: 0.195337	Sterimol/B1: 3.74109	Sterimol/B2: 4.23803	Sterimol/B3: 5.49684
Sterimol/B4: 6.95631	Sterimol/L: 14.0247

Surface and Volume Properties
Accessible surface: 579.037	Positive charged surface: 230.014	Negative charged surface: 349.023	Volume: 315.75
Hydrophobic surface: 352.005	Hydrophilic surface: 227.032

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.