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MMsINC code: MMs02837135

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₄

SMILES:

ClC1=C(Nc2ccccc2CC)C(=O)N(C1=O)c1cc(ccc1)C(OC(C)C)=O

InChI:

InChI=1/C22H21ClN2O4/c1-4-14-8-5-6-11-17(14)24-19-18(23)20(26)25(21(19)27)16-10-7-9-15(12-16)22(28)29-13(2)3/h5-13,24H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.901 kcal/mol

Physical Properties
Molecular Weight: 412.873 g/mol	logS: -6.72197	SlogP: 4.35877	Reactive groups: 1

Topological Properties
Globularity: 0.0405318	Sterimol/B1: 3.36782	Sterimol/B2: 3.73575	Sterimol/B3: 3.93235
Sterimol/B4: 6.45755	Sterimol/L: 19.8134

Surface and Volume Properties
Accessible surface: 686.982	Positive charged surface: 368.826	Negative charged surface: 318.156	Volume: 379.5
Hydrophobic surface: 529.685	Hydrophilic surface: 157.297

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.