MMsINC Database Search


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MMsINC code: MMs03592033

Type: Neutral
Formula: C₂₁H₂₅ClO₄

SMILES:

Clc1ccc(OCCOCCOc2ccc(cc2OC)\C=C/C)cc1C

InChI:

InChI=1/C21H25ClO4/c1-4-5-17-6-9-20(21(15-17)23-3)26-13-11-24-10-12-25-18-7-8-19(22)16(2)14-18/h4-9,14-15H,10-13H2,1-3H3/b5-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.687 kcal/mol

Physical Properties
Molecular Weight: 376.88 g/mol	logS: -5.79485	SlogP: 5.16452	Reactive groups: 0

Topological Properties
Globularity: 0.123051	Sterimol/B1: 2.54633	Sterimol/B2: 4.72186	Sterimol/B3: 5.12899
Sterimol/B4: 8.29208	Sterimol/L: 18.1958

Surface and Volume Properties
Accessible surface: 704.488	Positive charged surface: 470.164	Negative charged surface: 234.323	Volume: 370.5
Hydrophobic surface: 665.107	Hydrophilic surface: 39.381

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.