MMsINC Database Search


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MMsINC code: MMs02240591

Type: Neutral
Formula: C₁₇H₁₇ClO₃

SMILES:

Clc1ccccc1OCC(OC(=O)Cc1ccccc1)C

InChI:

InChI=1/C17H17ClO3/c1-13(12-20-16-10-6-5-9-15(16)18)21-17(19)11-14-7-3-2-4-8-14/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)=73.236 kcal/mol

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

Topological Properties
Globularity: 0.0694777	Sterimol/B1: 1.98205	Sterimol/B2: 2.39401	Sterimol/B3: 5.59631
Sterimol/B4: 6.00427	Sterimol/L: 18.0259

Surface and Volume Properties
Accessible surface: 569.338	Positive charged surface: 319.319	Negative charged surface: 250.019	Volume: 292
Hydrophobic surface: 521.956	Hydrophilic surface: 47.382

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.