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MMsINC code: MMs01321534

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₅

SMILES:

Clc1cc(Cl)ccc1OCC(OCC(=O)Nc1ccc(OCC)cc1)=O

InChI:

InChI=1/C18H17Cl2NO5/c1-2-24-14-6-4-13(5-7-14)21-17(22)10-26-18(23)11-25-16-8-3-12(19)9-15(16)20/h3-9H,2,10-11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1944 kcal/mol

Physical Properties
Molecular Weight: 398.242 g/mol	logS: -5.68603	SlogP: 3.9528	Reactive groups: 1

Topological Properties
Globularity: 0.00893728	Sterimol/B1: 2.66644	Sterimol/B2: 3.1268	Sterimol/B3: 3.21461
Sterimol/B4: 5.85031	Sterimol/L: 23.7708

Surface and Volume Properties
Accessible surface: 685.88	Positive charged surface: 360.565	Negative charged surface: 325.315	Volume: 342.375
Hydrophobic surface: 559.951	Hydrophilic surface: 125.929

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.