MMsINC Database Search


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MMsINC code: MMs01566221

Type: Neutral
Formula: C₂₀H₂₂ClNO₅

SMILES:

Clc1cc(NC(=O)COC(=O)c2ccc(OCCCC)cc2)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3519 kcal/mol

Physical Properties
Molecular Weight: 391.851 g/mol	logS: -5.64229	SlogP: 4.323	Reactive groups: 0

Topological Properties
Globularity: 0.0161597	Sterimol/B1: 3.23375	Sterimol/B2: 3.87668	Sterimol/B3: 4.51309
Sterimol/B4: 7.51593	Sterimol/L: 21.7473

Surface and Volume Properties
Accessible surface: 708.673	Positive charged surface: 449.057	Negative charged surface: 259.616	Volume: 364.25
Hydrophobic surface: 593.303	Hydrophilic surface: 115.37

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.