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MMsINC code: MMs00868170

Type: Neutral
Formula: C₂₁H₂₁Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1OCC(=O)Nc1ccc(cc1)C(OC1CCCCC1)=O

InChI:

InChI=1/C21H21Cl2NO4/c22-15-8-11-19(18(23)12-15)27-13-20(25)24-16-9-6-14(7-10-16)21(26)28-17-4-2-1-3-5-17/h6-12,17H,1-5,13H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5952 kcal/mol

Physical Properties
Molecular Weight: 422.308 g/mol	logS: -6.75314	SlogP: 5.5004	Reactive groups: 0

Topological Properties
Globularity: 0.0205575	Sterimol/B1: 3.04487	Sterimol/B2: 3.86707	Sterimol/B3: 4.30771
Sterimol/B4: 5.10756	Sterimol/L: 24.2095

Surface and Volume Properties
Accessible surface: 704.924	Positive charged surface: 380.815	Negative charged surface: 324.109	Volume: 377
Hydrophobic surface: 627.277	Hydrophilic surface: 77.647

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.