MMsINC Database Search


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MMsINC code: MMs02827700

Type: Neutral
Formula: C₁₇H₁₈Cl₂O₅

SMILES:

Clc1cc(Cl)ccc1OC(C(O)c1cc(OC)c(OC)cc1)CO

InChI:

InChI=1/C17H18Cl2O5/c1-22-14-5-3-10(7-15(14)23-2)17(21)16(9-20)24-13-6-4-11(18)8-12(13)19/h3-8,16-17,20-21H,9H2,1-2H3/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.198 kcal/mol

Physical Properties
Molecular Weight: 373.232 g/mol	logS: -4.36742	SlogP: 3.5794	Reactive groups: 0

Topological Properties
Globularity: 0.337819	Sterimol/B1: 2.18353	Sterimol/B2: 5.10608	Sterimol/B3: 6.27866
Sterimol/B4: 7.29917	Sterimol/L: 13.9297

Surface and Volume Properties
Accessible surface: 582.997	Positive charged surface: 346.26	Negative charged surface: 236.737	Volume: 323.875
Hydrophobic surface: 482.215	Hydrophilic surface: 100.782

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.