MMsINC Database Search


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MMsINC code: MMs01262298

Type: Neutral
Formula: C₂₂H₁₆ClNO₅

SMILES:

Clc1cc(NC(=O)COC(=O)c2ccc(cc2)C=O)c(Oc2ccccc2)cc1

InChI:

InChI=1/C22H16ClNO5/c23-17-10-11-20(29-18-4-2-1-3-5-18)19(12-17)24-21(26)14-28-22(27)16-8-6-15(13-25)7-9-16/h1-13H,14H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.647 kcal/mol

Physical Properties
Molecular Weight: 409.825 g/mol	logS: -6.28615	SlogP: 4.7403	Reactive groups: 1

Topological Properties
Globularity: 0.0296841	Sterimol/B1: 2.43491	Sterimol/B2: 3.29872	Sterimol/B3: 4.01952
Sterimol/B4: 8.77195	Sterimol/L: 21.2794

Surface and Volume Properties
Accessible surface: 687.819	Positive charged surface: 360.318	Negative charged surface: 327.501	Volume: 366.25
Hydrophobic surface: 543.352	Hydrophilic surface: 144.467

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.