MMsINC Database Search


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MMsINC code: MMs01699867

Type: Neutral
Formula: C₂₃H₂₀ClNO₄

SMILES:

Clc1ccc(OCC(OCC(=O)NC(c2ccccc2)c2ccccc2)=O)cc1

InChI:

InChI=1/C23H20ClNO4/c24-19-11-13-20(14-12-19)28-16-22(27)29-15-21(26)25-23(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,23H,15-16H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5678 kcal/mol

Physical Properties
Molecular Weight: 409.869 g/mol	logS: -6.28609	SlogP: 4.2633	Reactive groups: 1

Topological Properties
Globularity: 0.0552155	Sterimol/B1: 2.44921	Sterimol/B2: 3.39543	Sterimol/B3: 4.9818
Sterimol/B4: 8.63102	Sterimol/L: 21.4847

Surface and Volume Properties
Accessible surface: 722.216	Positive charged surface: 366.898	Negative charged surface: 355.317	Volume: 382.875
Hydrophobic surface: 631.846	Hydrophilic surface: 90.37

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.