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MMsINC code: MMs03708301

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₄

SMILES:

Clc1cc(NC(=O)Nc2ccc(cc2)C(OCC)=O)c(Oc2ccccc2)cc1

InChI:

InChI=1/C22H19ClN2O4/c1-2-28-21(26)15-8-11-17(12-9-15)24-22(27)25-19-14-16(23)10-13-20(19)29-18-6-4-3-5-7-18/h3-14H,2H2,1H3,(H2,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.873 kcal/mol

Physical Properties
Molecular Weight: 410.857 g/mol	logS: -6.47799	SlogP: 5.953	Reactive groups: 0

Topological Properties
Globularity: 0.0280742	Sterimol/B1: 2.58551	Sterimol/B2: 3.11394	Sterimol/B3: 4.46798
Sterimol/B4: 8.26522	Sterimol/L: 22.2365

Surface and Volume Properties
Accessible surface: 710.814	Positive charged surface: 395.626	Negative charged surface: 315.188	Volume: 372.375
Hydrophobic surface: 590.217	Hydrophilic surface: 120.597

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.