MMsINC Database Search


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MMsINC code: MMs01500543

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₆

SMILES:

Clc1ccccc1NC(=O)CN(C(=O)COC(=O)c1cc2OCOc2cc1)C

InChI:

InChI=1/C19H17ClN2O6/c1-22(9-17(23)21-14-5-3-2-4-13(14)20)18(24)10-26-19(25)12-6-7-15-16(8-12)28-11-27-15/h2-8H,9-11H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.523 kcal/mol

Physical Properties
Molecular Weight: 404.806 g/mol	logS: -4.51901	SlogP: 2.3226	Reactive groups: 0

Topological Properties
Globularity: 0.0402736	Sterimol/B1: 2.32377	Sterimol/B2: 2.47299	Sterimol/B3: 4.55349
Sterimol/B4: 8.04033	Sterimol/L: 21.1151

Surface and Volume Properties
Accessible surface: 665.021	Positive charged surface: 396.085	Negative charged surface: 268.936	Volume: 350.75
Hydrophobic surface: 506.392	Hydrophilic surface: 158.629

Pharmacophoric Properties
Hydrogen bond donors: 1	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.