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MMsINC code: MMs00794052

Type: Neutral
Formula: C₁₈H₁₈ClNO₅

SMILES:

Clc1cc(C)c(OC(C(=O)Nc2ccc(OCC(O)=O)cc2)C)cc1

InChI:

InChI=1/C18H18ClNO5/c1-11-9-13(19)3-8-16(11)25-12(2)18(23)20-14-4-6-15(7-5-14)24-10-17(21)22/h3-9,12H,10H2,1-2H3,(H,20,23)(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.521 kcal/mol

Physical Properties
Molecular Weight: 363.797 g/mol	logS: -4.69988	SlogP: 3.51782	Reactive groups: 0

Topological Properties
Globularity: 0.0273783	Sterimol/B1: 2.19926	Sterimol/B2: 2.71557	Sterimol/B3: 4.45528
Sterimol/B4: 6.66309	Sterimol/L: 21.6792

Surface and Volume Properties
Accessible surface: 632.672	Positive charged surface: 338.835	Negative charged surface: 293.837	Volume: 325.625
Hydrophobic surface: 467.727	Hydrophilic surface: 164.945

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00794053
CHEMBRIDGE-ZINC04826120