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MMsINC code: MMs00645004

Type: Neutral
Formula: C₁₅H₁₅ClO₃

SMILES:

ClC(COc1ccc2c(OC(=O)C=C2CC)c1C)=C

InChI:

InChI=1/C15H15ClO3/c1-4-11-7-14(17)19-15-10(3)13(6-5-12(11)15)18-8-9(2)16/h5-7H,2,4,8H2,1,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1313 kcal/mol

Physical Properties
Molecular Weight: 278.735 g/mol	logS: -5.15453	SlogP: 3.94762	Reactive groups: 0

Topological Properties
Globularity: 0.0482344	Sterimol/B1: 2.44558	Sterimol/B2: 3.03411	Sterimol/B3: 3.86795
Sterimol/B4: 7.10138	Sterimol/L: 14.3847

Surface and Volume Properties
Accessible surface: 510.448	Positive charged surface: 271.981	Negative charged surface: 238.467	Volume: 258.25
Hydrophobic surface: 382.179	Hydrophilic surface: 128.269

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.