MMsINC Database Search


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

MMsINC code: MMs00621557

Type: Neutral
Formula: C₁₉H₁₅ClO₄

SMILES:

Clc1ccccc1C=1C(=O)c2c(OC=1C)c(C)c(OC(=O)C)cc2

InChI:

InChI=1/C19H15ClO4/c1-10-16(24-12(3)21)9-8-14-18(22)17(11(2)23-19(10)14)13-6-4-5-7-15(13)20/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6539 kcal/mol

Physical Properties
Molecular Weight: 342.778 g/mol	logS: -5.81372	SlogP: 4.58002	Reactive groups: 1

Topological Properties
Globularity: 0.0592735	Sterimol/B1: 2.79853	Sterimol/B2: 3.13146	Sterimol/B3: 5.20934
Sterimol/B4: 6.51038	Sterimol/L: 17.3104

Surface and Volume Properties
Accessible surface: 567.007	Positive charged surface: 291.368	Negative charged surface: 275.639	Volume: 310.375
Hydrophobic surface: 500.197	Hydrophilic surface: 66.81

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.