MMsINC Database Search


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MMsINC code: MMs01569934

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₆

SMILES:

Clc1ccccc1NC(=O)CN(C(=O)COC(=O)c1cc(OC)ccc1O)C

InChI:

InChI=1/C19H19ClN2O6/c1-22(10-17(24)21-15-6-4-3-5-14(15)20)18(25)11-28-19(26)13-9-12(27-2)7-8-16(13)23/h3-9,23H,10-11H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.965 kcal/mol

Physical Properties
Molecular Weight: 406.822 g/mol	logS: -4.25234	SlogP: 2.3081	Reactive groups: 0

Topological Properties
Globularity: 0.0544779	Sterimol/B1: 2.31949	Sterimol/B2: 3.82393	Sterimol/B3: 3.94196
Sterimol/B4: 8.9011	Sterimol/L: 19.0476

Surface and Volume Properties
Accessible surface: 679.234	Positive charged surface: 424.579	Negative charged surface: 254.655	Volume: 359.25
Hydrophobic surface: 529.163	Hydrophilic surface: 150.071

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.