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MMsINC code: MMs02571086

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₄

SMILES:

Clc1cc(NC(=O)c2ccc(OCC(=O)N3CCCCC3)cc2)ccc1OC

InChI:

InChI=1/C21H23ClN2O4/c1-27-19-10-7-16(13-18(19)22)23-21(26)15-5-8-17(9-6-15)28-14-20(25)24-11-3-2-4-12-24/h5-10,13H,2-4,11-12,14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.38 kcal/mol

Physical Properties
Molecular Weight: 402.878 g/mol	logS: -5.01065	SlogP: 3.9922	Reactive groups: 0

Topological Properties
Globularity: 0.0124011	Sterimol/B1: 2.91143	Sterimol/B2: 2.93431	Sterimol/B3: 3.43559
Sterimol/B4: 7.02958	Sterimol/L: 22.615

Surface and Volume Properties
Accessible surface: 689.633	Positive charged surface: 438.212	Negative charged surface: 251.421	Volume: 371.875
Hydrophobic surface: 605.271	Hydrophilic surface: 84.362

Pharmacophoric Properties
Hydrogen bond donors: 1	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.