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MMsINC code: MMs00734567

Type: Neutral
Formula: C₂₁H₂₁ClO₄

SMILES:

Clc1cc2c(OC(=O)C=C2CCCC)cc1OCc1ccccc1OC

InChI:

InChI=1/C21H21ClO4/c1-3-4-7-14-10-21(23)26-19-12-20(17(22)11-16(14)19)25-13-15-8-5-6-9-18(15)24-2/h5-6,8-12H,3-4,7,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5832 kcal/mol

Physical Properties
Molecular Weight: 372.848 g/mol	logS: -7.25001	SlogP: 5.6866	Reactive groups: 0

Topological Properties
Globularity: 0.0269022	Sterimol/B1: 2.18399	Sterimol/B2: 3.48553	Sterimol/B3: 4.4879
Sterimol/B4: 8.10572	Sterimol/L: 18.1211

Surface and Volume Properties
Accessible surface: 642.709	Positive charged surface: 387.615	Negative charged surface: 255.094	Volume: 349.5
Hydrophobic surface: 545.178	Hydrophilic surface: 97.531

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.