MMsINC Database Search


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MMsINC code: MMs03445643

Type: Neutral
Formula: C₁₇H₁₇ClO₆

SMILES:

Clc1c(O)c(C(=O)c2c(cc(O)cc2OC)C)c(OC)cc1OC

InChI:

InChI=1/C17H17ClO6/c1-8-5-9(19)6-10(22-2)13(8)16(20)14-11(23-3)7-12(24-4)15(18)17(14)21/h5-7,19,21H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.371 kcal/mol

Physical Properties
Molecular Weight: 352.77 g/mol	logS: -4.09314	SlogP: 3.31642	Reactive groups: 0

Topological Properties
Globularity: 0.200495	Sterimol/B1: 2.26676	Sterimol/B2: 5.0414	Sterimol/B3: 5.84623
Sterimol/B4: 8.38375	Sterimol/L: 15.1785

Surface and Volume Properties
Accessible surface: 563.937	Positive charged surface: 391.384	Negative charged surface: 172.554	Volume: 307.625
Hydrophobic surface: 466.222	Hydrophilic surface: 97.715

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.