MMsINC Database Search


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MMsINC code: MMs02240601

Type: Neutral
Formula: C₁₇H₁₇ClO₃

SMILES:

Clc1ccc(OCC(OC(=O)Cc2ccccc2)C)cc1

InChI:

InChI=1/C17H17ClO3/c1-13(12-20-16-9-7-15(18)8-10-16)21-17(19)11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7922 kcal/mol

Physical Properties
Molecular Weight: 304.773 g/mol	logS: -4.7343	SlogP: 3.89317	Reactive groups: 1

Topological Properties
Globularity: 0.0662714	Sterimol/B1: 1.969	Sterimol/B2: 2.39526	Sterimol/B3: 4.88759
Sterimol/B4: 6.13432	Sterimol/L: 19.2027

Surface and Volume Properties
Accessible surface: 578.221	Positive charged surface: 316.918	Negative charged surface: 261.303	Volume: 292.375
Hydrophobic surface: 529.918	Hydrophilic surface: 48.303

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.