MMsINC Database Search


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MMsINC code: MMs01981810

Type: Neutral
Formula: C₂₂H₁₅ClO₆

SMILES:

Clc1c(cc(OC2=COc3c(ccc(OC(=O)c4occc4)c3)C2=O)cc1C)C

InChI:

InChI=1/C22H15ClO6/c1-12-8-15(9-13(2)20(12)23)28-19-11-27-18-10-14(5-6-16(18)21(19)24)29-22(25)17-4-3-7-26-17/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.259 kcal/mol

Physical Properties
Molecular Weight: 410.809 g/mol	logS: -7.22139	SlogP: 5.26454	Reactive groups: 1

Topological Properties
Globularity: 0.0510234	Sterimol/B1: 2.15458	Sterimol/B2: 2.38934	Sterimol/B3: 5.14132
Sterimol/B4: 7.58208	Sterimol/L: 20.2654

Surface and Volume Properties
Accessible surface: 660.923	Positive charged surface: 322.438	Negative charged surface: 338.485	Volume: 355.625
Hydrophobic surface: 569.953	Hydrophilic surface: 90.97

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

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Ions/Tautomers related molecules: no related molecules available.