MMsINC Database Search


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MMsINC code: MMs02573804

Type: Neutral
Formula: C₂₂H₁₈ClNO₅

SMILES:

Clc1ccc(OCC(OCC(=O)Nc2ccc(Oc3ccccc3)cc2)=O)cc1

InChI:

InChI=1/C22H18ClNO5/c23-16-6-10-18(11-7-16)27-15-22(26)28-14-21(25)24-17-8-12-20(13-9-17)29-19-4-2-1-3-5-19/h1-13H,14-15H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.837 kcal/mol

Physical Properties
Molecular Weight: 411.841 g/mol	logS: -6.35686	SlogP: 4.693	Reactive groups: 1

Topological Properties
Globularity: 0.0226273	Sterimol/B1: 2.90466	Sterimol/B2: 3.14635	Sterimol/B3: 4.82928
Sterimol/B4: 6.03921	Sterimol/L: 24.5116

Surface and Volume Properties
Accessible surface: 714.561	Positive charged surface: 376.507	Negative charged surface: 338.054	Volume: 369.625
Hydrophobic surface: 614.8	Hydrophilic surface: 99.761

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.