MMsINC Database Search


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MMsINC code: MMs01463592

Type: Neutral
Formula: C₁₈H₁₇ClO₆

SMILES:

Clc1ccccc1OCC(OCC(=O)c1ccc(OC)cc1OC)=O

InChI:

InChI=1/C18H17ClO6/c1-22-12-7-8-13(17(9-12)23-2)15(20)10-25-18(21)11-24-16-6-4-3-5-14(16)19/h3-9H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.779 kcal/mol

Physical Properties
Molecular Weight: 364.781 g/mol	logS: -4.77773	SlogP: 3.1621	Reactive groups: 1

Topological Properties
Globularity: 0.00531458	Sterimol/B1: 2.37646	Sterimol/B2: 2.37694	Sterimol/B3: 2.82529
Sterimol/B4: 8.31903	Sterimol/L: 20.4642

Surface and Volume Properties
Accessible surface: 637.938	Positive charged surface: 399.524	Negative charged surface: 238.414	Volume: 326.75
Hydrophobic surface: 545.255	Hydrophilic surface: 92.683

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.