MMsINC Database Search


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MMsINC code: MMs01368805

Type: Neutral
Formula: C₂₀H₂₂ClNO₅

SMILES:

Clc1cc(NC(=O)COC(=O)CCCOc2ccccc2OCC)ccc1

InChI:

InChI=1/C20H22ClNO5/c1-2-25-17-9-3-4-10-18(17)26-12-6-11-20(24)27-14-19(23)22-16-8-5-7-15(21)13-16/h3-5,7-10,13H,2,6,11-12,14H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5468 kcal/mol

Physical Properties
Molecular Weight: 391.851 g/mol	logS: -5.03543	SlogP: 4.0796	Reactive groups: 1

Topological Properties
Globularity: 0.00892198	Sterimol/B1: 1.969	Sterimol/B2: 2.55832	Sterimol/B3: 3.64859
Sterimol/B4: 8.75502	Sterimol/L: 22.6956

Surface and Volume Properties
Accessible surface: 718.628	Positive charged surface: 433.487	Negative charged surface: 285.141	Volume: 363.5
Hydrophobic surface: 597.701	Hydrophilic surface: 120.927

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.