MMsINC Database Search


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MMsINC code: MMs00748088

Type: Neutral
Formula: C₂₀H₂₅ClO₄

SMILES:

Clc1cc(ccc1OCCOc1c(OC)cccc1OC)C(C)(C)C

InChI:

InChI=1/C20H25ClO4/c1-20(2,3)14-9-10-16(15(21)13-14)24-11-12-25-19-17(22-4)7-6-8-18(19)23-5/h6-10,13H,11-12H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.766 kcal/mol

Physical Properties
Molecular Weight: 364.869 g/mol	logS: -6.13461	SlogP: 5.1125	Reactive groups: 0

Topological Properties
Globularity: 0.0360231	Sterimol/B1: 2.43482	Sterimol/B2: 4.6274	Sterimol/B3: 4.70123
Sterimol/B4: 6.9995	Sterimol/L: 18.1083

Surface and Volume Properties
Accessible surface: 648.961	Positive charged surface: 451.68	Negative charged surface: 197.281	Volume: 356.875
Hydrophobic surface: 583.312	Hydrophilic surface: 65.649

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.