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MMsINC code: MMs00698406

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₄

SMILES:

ClC1=C(Nc2cc(ccc2)C(OCCC)=O)C(=O)N(C1=O)c1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.37 kcal/mol

Physical Properties
Molecular Weight: 412.873 g/mol	logS: -6.90998	SlogP: 4.36037	Reactive groups: 1

Topological Properties
Globularity: 0.0679669	Sterimol/B1: 2.08518	Sterimol/B2: 4.01204	Sterimol/B3: 4.12652
Sterimol/B4: 11.0898	Sterimol/L: 17.5521

Surface and Volume Properties
Accessible surface: 707.373	Positive charged surface: 401.21	Negative charged surface: 306.164	Volume: 378.75
Hydrophobic surface: 553.753	Hydrophilic surface: 153.62

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.