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MMsINC code: MMs01762140

Type: Neutral
Formula: C₁₇H₁₆ClNO₆

SMILES:

Clc1ccc(OCC(=O)Nc2cc(OC)c(OC)cc2C(O)=O)cc1

InChI:

InChI=1/C17H16ClNO6/c1-23-14-7-12(17(21)22)13(8-15(14)24-2)19-16(20)9-25-11-5-3-10(18)4-6-11/h3-8H,9H2,1-2H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.143 kcal/mol

Physical Properties
Molecular Weight: 365.769 g/mol	logS: -4.23614	SlogP: 3.0729	Reactive groups: 0

Topological Properties
Globularity: 0.0202966	Sterimol/B1: 2.56761	Sterimol/B2: 3.31855	Sterimol/B3: 5.7561
Sterimol/B4: 6.24	Sterimol/L: 19.8183

Surface and Volume Properties
Accessible surface: 618.866	Positive charged surface: 387.994	Negative charged surface: 230.873	Volume: 318.375
Hydrophobic surface: 471.343	Hydrophilic surface: 147.523

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01762141
IBS-ZINC01177884