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MMsINC code: MMs01933352

Type: Neutral
Formula: C₁₈H₁₃ClO₅

SMILES:

Clc1ccccc1\C=C/1\Oc2c(ccc(OC(C(O)=O)C)c2)C\1=O

InChI:

InChI=1/C18H13ClO5/c1-10(18(21)22)23-12-6-7-13-15(9-12)24-16(17(13)20)8-11-4-2-3-5-14(11)19/h2-10H,1H3,(H,21,22)/b16-8-/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.849 kcal/mol

Physical Properties
Molecular Weight: 344.75 g/mol	logS: -5.65621	SlogP: 3.8081	Reactive groups: 1

Topological Properties
Globularity: 0.0194762	Sterimol/B1: 2.27872	Sterimol/B2: 3.7408	Sterimol/B3: 4.80663
Sterimol/B4: 5.11881	Sterimol/L: 17.7379

Surface and Volume Properties
Accessible surface: 566.561	Positive charged surface: 276.969	Negative charged surface: 289.592	Volume: 298.625
Hydrophobic surface: 399.846	Hydrophilic surface: 166.715

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01933353
IBS-ZINC05243580