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MMsINC code: MMs02835912

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₄

SMILES:

ClC1=C(Nc2ccc(cc2)CCCC)C(=O)N(C1=O)c1cc(ccc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.028 kcal/mol

Physical Properties
Molecular Weight: 412.873 g/mol	logS: -7.41144	SlogP: 4.36037	Reactive groups: 1

Topological Properties
Globularity: 0.0335555	Sterimol/B1: 2.13882	Sterimol/B2: 3.04827	Sterimol/B3: 3.91498
Sterimol/B4: 9.95661	Sterimol/L: 20.3909

Surface and Volume Properties
Accessible surface: 709.334	Positive charged surface: 416.655	Negative charged surface: 292.679	Volume: 382
Hydrophobic surface: 569.872	Hydrophilic surface: 139.462

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.