MMsINC Database Search


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MMsINC code: MMs02828816

Type: Neutral
Formula: C₂₁H₁₇Cl₃O₃

SMILES:

Clc1cccc(Cl)c1OCc1ccc(cc1)COc1ccc(OC)cc1Cl

InChI:

InChI=1/C21H17Cl3O3/c1-25-16-9-10-20(19(24)11-16)26-12-14-5-7-15(8-6-14)13-27-21-17(22)3-2-4-18(21)23/h2-11H,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.891 kcal/mol

Physical Properties
Molecular Weight: 423.723 g/mol	logS: -7.27469	SlogP: 7.3462	Reactive groups: 0

Topological Properties
Globularity: 0.0291118	Sterimol/B1: 4.19907	Sterimol/B2: 4.53357	Sterimol/B3: 4.74315
Sterimol/B4: 4.75691	Sterimol/L: 22.64

Surface and Volume Properties
Accessible surface: 683.621	Positive charged surface: 331.896	Negative charged surface: 351.725	Volume: 371.375
Hydrophobic surface: 656.143	Hydrophilic surface: 27.478

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.