MMsINC Database Search


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MMsINC code: MMs03965050

Type: Neutral
Formula: C₂₂H₂₀ClNO₄

SMILES:

Clc1cc(cc(OCC)c1OCc1ccccc1)C(=O)Nc1ccc(O)cc1

InChI:

InChI=1/C22H20ClNO4/c1-2-27-20-13-16(22(26)24-17-8-10-18(25)11-9-17)12-19(23)21(20)28-14-15-6-4-3-5-7-15/h3-13,25H,2,14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.276 kcal/mol

Physical Properties
Molecular Weight: 397.858 g/mol	logS: -5.92308	SlogP: 5.542	Reactive groups: 0

Topological Properties
Globularity: 0.0128387	Sterimol/B1: 2.46472	Sterimol/B2: 2.68956	Sterimol/B3: 2.98631
Sterimol/B4: 9.41135	Sterimol/L: 21.0556

Surface and Volume Properties
Accessible surface: 678.346	Positive charged surface: 377.647	Negative charged surface: 300.699	Volume: 369.125
Hydrophobic surface: 554.279	Hydrophilic surface: 124.067

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.