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MMsINC code: MMs02170845

Type: Neutral
Formula: C₂₀H₂₇ClN₂O₄

SMILES:

Clc1cc(NC(=O)CC2(CCCCC2)CC(O)=O)ccc1N1CCOCC1

InChI:

InChI=1/C20H27ClN2O4/c21-16-12-15(4-5-17(16)23-8-10-27-11-9-23)22-18(24)13-20(14-19(25)26)6-2-1-3-7-20/h4-5,12H,1-3,6-11,13-14H2,(H,22,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.673 kcal/mol

Physical Properties
Molecular Weight: 394.899 g/mol	logS: -4.97566	SlogP: 3.9304	Reactive groups: 0

Topological Properties
Globularity: 0.0604999	Sterimol/B1: 2.69535	Sterimol/B2: 3.69085	Sterimol/B3: 3.98323
Sterimol/B4: 6.84224	Sterimol/L: 17.7654

Surface and Volume Properties
Accessible surface: 640.335	Positive charged surface: 444.069	Negative charged surface: 196.266	Volume: 365.75
Hydrophobic surface: 508.252	Hydrophilic surface: 132.083

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02170846
MAYBRIDGE-ZINC04362479