MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00780217

Type: Neutral
Formula: C₁₉H₁₇ClO₃

SMILES:

Clc1ccccc1COc1ccc2c(OC(=O)C(C)=C2C)c1C

InChI:

InChI=1/C19H17ClO3/c1-11-12(2)19(21)23-18-13(3)17(9-8-15(11)18)22-10-14-6-4-5-7-16(14)20/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1672 kcal/mol

Physical Properties
Molecular Weight: 328.795 g/mol	logS: -5.83139	SlogP: 5.20622	Reactive groups: 0

Topological Properties
Globularity: 0.00882175	Sterimol/B1: 2.37808	Sterimol/B2: 2.52911	Sterimol/B3: 3.13104
Sterimol/B4: 6.6986	Sterimol/L: 17.2519

Surface and Volume Properties
Accessible surface: 562.947	Positive charged surface: 292.938	Negative charged surface: 270.009	Volume: 309.25
Hydrophobic surface: 506.68	Hydrophilic surface: 56.267

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.