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MMsINC code: MMs00732890

Type: Neutral
Formula: C₁₈H₁₆ClNO₆

SMILES:

Clc1c(cc(OCC(=O)Nc2cc(cc(c2)C(O)=O)C(O)=O)cc1C)C

InChI:

InChI=1/C18H16ClNO6/c1-9-3-14(4-10(2)16(9)19)26-8-15(21)20-13-6-11(17(22)23)5-12(7-13)18(24)25/h3-7H,8H2,1-2H3,(H,20,21)(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6595 kcal/mol

Physical Properties
Molecular Weight: 377.78 g/mol	logS: -4.42572	SlogP: 3.37074	Reactive groups: 0

Topological Properties
Globularity: 0.0214228	Sterimol/B1: 2.2585	Sterimol/B2: 3.05189	Sterimol/B3: 3.79395
Sterimol/B4: 7.00309	Sterimol/L: 19.0734

Surface and Volume Properties
Accessible surface: 629.008	Positive charged surface: 344.528	Negative charged surface: 284.48	Volume: 328.25
Hydrophobic surface: 380.085	Hydrophilic surface: 248.923

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00732891
CHEMBRIDGE-ZINC02879233