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MMsINC code: MMs03339653

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₄

SMILES:

Clc1ccccc1-c1nc2c(cccc2)c(c1)C(OCC(=O)N1CCCC1=O)=O

InChI:

InChI=1/C22H17ClN2O4/c23-17-8-3-1-7-15(17)19-12-16(14-6-2-4-9-18(14)24-19)22(28)29-13-21(27)25-11-5-10-20(25)26/h1-4,6-9,12H,5,10-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4553 kcal/mol

Physical Properties
Molecular Weight: 408.841 g/mol	logS: -6.17104	SlogP: 3.861	Reactive groups: 0

Topological Properties
Globularity: 0.0259804	Sterimol/B1: 2.51932	Sterimol/B2: 3.10262	Sterimol/B3: 4.10309
Sterimol/B4: 11.4037	Sterimol/L: 16.5706

Surface and Volume Properties
Accessible surface: 662.864	Positive charged surface: 360.099	Negative charged surface: 293.007	Volume: 362.125
Hydrophobic surface: 549.315	Hydrophilic surface: 113.549

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.