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MMsINC code: MMs01795424

Type: Neutral
Formula: C₂₀H₁₆Cl₂O₅

SMILES:

Clc1cccc(Cl)c1COc1ccc2c(OC(=O)C(CC(O)=O)=C2C)c1C

InChI:

InChI=1/C20H16Cl2O5/c1-10-12-6-7-17(26-9-14-15(21)4-3-5-16(14)22)11(2)19(12)27-20(25)13(10)8-18(23)24/h3-7H,8-9H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2565 kcal/mol

Physical Properties
Molecular Weight: 407.249 g/mol	logS: -6.43608	SlogP: 5.31442	Reactive groups: 0

Topological Properties
Globularity: 0.0545287	Sterimol/B1: 2.18532	Sterimol/B2: 4.35409	Sterimol/B3: 5.12042
Sterimol/B4: 6.71994	Sterimol/L: 18.9651

Surface and Volume Properties
Accessible surface: 623.222	Positive charged surface: 299.419	Negative charged surface: 323.804	Volume: 346.625
Hydrophobic surface: 482.759	Hydrophilic surface: 140.463

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01795425
IBS-ZINC02148387