MMsINC Database Search


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MMsINC code: MMs01585027

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₆

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(OCC(=O)N(Cc1ccc(OCC)cc1)C)=O

InChI:

InChI=1/C19H19ClN2O6/c1-3-27-15-7-4-13(5-8-15)11-21(2)18(23)12-28-19(24)16-10-14(22(25)26)6-9-17(16)20/h4-10H,3,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.995 kcal/mol

Physical Properties
Molecular Weight: 406.822 g/mol	logS: -5.5032	SlogP: 3.7287	Reactive groups: 0

Topological Properties
Globularity: 0.0744821	Sterimol/B1: 2.6756	Sterimol/B2: 3.62896	Sterimol/B3: 5.47184
Sterimol/B4: 8.30175	Sterimol/L: 19.0199

Surface and Volume Properties
Accessible surface: 674.029	Positive charged surface: 369.397	Negative charged surface: 304.632	Volume: 359
Hydrophobic surface: 497.008	Hydrophilic surface: 177.021

Pharmacophoric Properties
Hydrogen bond donors: 0	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.