MMsINC Database Search


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MMsINC code: MMs02828829

Type: Neutral
Formula: C₂₂H₂₀Cl₂O₄

SMILES:

Clc1cc(OC)ccc1OCc1ccc(cc1)COc1ccc(OC)cc1Cl

InChI:

InChI=1/C22H20Cl2O4/c1-25-17-7-9-21(19(23)11-17)27-13-15-3-5-16(6-4-15)14-28-22-10-8-18(26-2)12-20(22)24/h3-12H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.584 kcal/mol

Physical Properties
Molecular Weight: 419.304 g/mol	logS: -6.59078	SlogP: 6.7014	Reactive groups: 0

Topological Properties
Globularity: 0.0161219	Sterimol/B1: 3.61396	Sterimol/B2: 3.62129	Sterimol/B3: 4.31575
Sterimol/B4: 5.22686	Sterimol/L: 24.8109

Surface and Volume Properties
Accessible surface: 726.401	Positive charged surface: 416.669	Negative charged surface: 309.732	Volume: 382.75
Hydrophobic surface: 695.726	Hydrophilic surface: 30.675

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.