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MMsINC code: MMs01802423

Type: Neutral
Formula: C₁₇H₁₆ClNO₅

SMILES:

Clc1ccc(OCC(O)CNC(=O)c2ccccc2C(O)=O)cc1

InChI:

InChI=1/C17H16ClNO5/c18-11-5-7-13(8-6-11)24-10-12(20)9-19-16(21)14-3-1-2-4-15(14)17(22)23/h1-8,12,20H,9-10H2,(H,19,21)(H,22,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4713 kcal/mol

Physical Properties
Molecular Weight: 349.77 g/mol	logS: -3.87688	SlogP: 2.2079	Reactive groups: 0

Topological Properties
Globularity: 0.0306147	Sterimol/B1: 2.52502	Sterimol/B2: 3.04794	Sterimol/B3: 3.42194
Sterimol/B4: 7.19103	Sterimol/L: 19.8017

Surface and Volume Properties
Accessible surface: 596.705	Positive charged surface: 323.273	Negative charged surface: 273.432	Volume: 309.375
Hydrophobic surface: 433.072	Hydrophilic surface: 163.633

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01802424
IBS-ZINC02205885