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MMsINC code: MMs00745124

Type: Neutral
Formula: C₂₁H₂₅ClO₄

SMILES:

Clc1ccc(cc1OCCOCCOc1ccc(cc1OC)\C=C\C)C

InChI:

InChI=1/C21H25ClO4/c1-4-5-17-7-9-19(21(15-17)23-3)25-12-10-24-11-13-26-20-14-16(2)6-8-18(20)22/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)=115.916 kcal/mol

Physical Properties
Molecular Weight: 376.88 g/mol	logS: -6.1083	SlogP: 5.16452	Reactive groups: 0

Topological Properties
Globularity: 0.1198	Sterimol/B1: 3.05537	Sterimol/B2: 3.9428	Sterimol/B3: 6.96013
Sterimol/B4: 7.37776	Sterimol/L: 19.8381

Surface and Volume Properties
Accessible surface: 729.588	Positive charged surface: 482.681	Negative charged surface: 246.907	Volume: 372.875
Hydrophobic surface: 697.353	Hydrophilic surface: 32.235

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.