MMsINC Database Search


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MMsINC code: MMs02570810

Type: Neutral
Formula: C₂₀H₂₂ClNO₅

SMILES:

Clc1cc(NC(=O)c2ccc(OCC(OC(CC)C)=O)cc2)ccc1OC

InChI:

InChI=1/C20H22ClNO5/c1-4-13(2)27-19(23)12-26-16-8-5-14(6-9-16)20(24)22-15-7-10-18(25-3)17(21)11-15/h5-11,13H,4,12H2,1-3H3,(H,22,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.333 kcal/mol

Physical Properties
Molecular Weight: 391.851 g/mol	logS: -5.45428	SlogP: 4.3214	Reactive groups: 1

Topological Properties
Globularity: 0.0271069	Sterimol/B1: 2.06146	Sterimol/B2: 2.50997	Sterimol/B3: 5.63366
Sterimol/B4: 6.32993	Sterimol/L: 22.7506

Surface and Volume Properties
Accessible surface: 698.175	Positive charged surface: 422.455	Negative charged surface: 275.72	Volume: 365.375
Hydrophobic surface: 571.481	Hydrophilic surface: 126.694

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.