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MMsINC code: MMs00260099

Type: Neutral
Formula: C₂₁H₁₉ClO₅

SMILES:

Clc1cc2c(OC(=O)C=C2c2ccccc2)cc1OCC(OCCCC)=O

InChI:

InChI=1/C21H19ClO5/c1-2-3-9-25-21(24)13-26-19-12-18-16(10-17(19)22)15(11-20(23)27-18)14-7-5-4-6-8-14/h4-8,10-12H,2-3,9,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.912 kcal/mol

Physical Properties
Molecular Weight: 386.831 g/mol	logS: -6.78553	SlogP: 4.23009	Reactive groups: 1

Topological Properties
Globularity: 0.017899	Sterimol/B1: 3.3732	Sterimol/B2: 3.44877	Sterimol/B3: 5.49365
Sterimol/B4: 5.76621	Sterimol/L: 21.8001

Surface and Volume Properties
Accessible surface: 676.58	Positive charged surface: 387.162	Negative charged surface: 289.418	Volume: 353.625
Hydrophobic surface: 540.034	Hydrophilic surface: 136.546

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.