MMsINC Database Search


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MMsINC code: MMs00650494

Type: Neutral
Formula: C₂₂H₁₇ClO₄

SMILES:

Clc1ccccc1C(=O)COC(=O)c1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C22H17ClO4/c23-20-9-5-4-8-19(20)21(24)15-27-22(25)17-10-12-18(13-11-17)26-14-16-6-2-1-3-7-16/h1-13H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.568 kcal/mol

Physical Properties
Molecular Weight: 380.827 g/mol	logS: -6.41843	SlogP: 5.2251	Reactive groups: 0

Topological Properties
Globularity: 0.0180468	Sterimol/B1: 3.61722	Sterimol/B2: 3.61752	Sterimol/B3: 4.78481
Sterimol/B4: 5.48326	Sterimol/L: 22.6752

Surface and Volume Properties
Accessible surface: 668.588	Positive charged surface: 338.65	Negative charged surface: 329.939	Volume: 353.875
Hydrophobic surface: 595.732	Hydrophilic surface: 72.856

Pharmacophoric Properties
Hydrogen bond donors: 0	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.