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MMsINC code: MMs01267481

Type: Neutral
Formula: C₁₇H₂₀ClNO₄

SMILES:

Clc1cc(ccc1)C(=O)COC(=O)CNC(=O)C1CCCCC1

InChI:

InChI=1/C17H20ClNO4/c18-14-8-4-7-13(9-14)15(20)11-23-16(21)10-19-17(22)12-5-2-1-3-6-12/h4,7-9,12H,1-3,5-6,10-11H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.873 kcal/mol

Physical Properties
Molecular Weight: 337.803 g/mol	logS: -4.85934	SlogP: 2.7624	Reactive groups: 1

Topological Properties
Globularity: 0.0159221	Sterimol/B1: 2.86271	Sterimol/B2: 3.27055	Sterimol/B3: 3.61409
Sterimol/B4: 5.81892	Sterimol/L: 19.6286

Surface and Volume Properties
Accessible surface: 603.419	Positive charged surface: 356.141	Negative charged surface: 247.278	Volume: 312.5
Hydrophobic surface: 484.752	Hydrophilic surface: 118.667

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.