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MMsINC code: MMs01364110

Type: Neutral
Formula: C₂₁H₁₇Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1COC(=O)c1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C21H17Cl2NO2/c22-14-10-9-13(17(23)11-14)12-26-21(25)20-15-5-1-3-7-18(15)24-19-8-4-2-6-16(19)20/h1,3,5,7,9-11H,2,4,6,8,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7093 kcal/mol

Physical Properties
Molecular Weight: 386.278 g/mol	logS: -6.68044	SlogP: 6.04374	Reactive groups: 0

Topological Properties
Globularity: 0.130548	Sterimol/B1: 2.5269	Sterimol/B2: 4.28065	Sterimol/B3: 4.89708
Sterimol/B4: 9.67393	Sterimol/L: 15.4196

Surface and Volume Properties
Accessible surface: 619.32	Positive charged surface: 299.004	Negative charged surface: 315.062	Volume: 342.625
Hydrophobic surface: 577.842	Hydrophilic surface: 41.478

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.