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MMsINC code: MMs01802424

Type: Ionized
Formula: C₁₇H₁₅ClNO₅-

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)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5031 kcal/mol

Physical Properties
Molecular Weight: 348.762 g/mol	logS: -4.13733	SlogP: 0.8732	Reactive groups: 0

Topological Properties
Globularity: 0.0546426	Sterimol/B1: 2.5177	Sterimol/B2: 3.66676	Sterimol/B3: 4.22314
Sterimol/B4: 6.7775	Sterimol/L: 19.9549

Surface and Volume Properties
Accessible surface: 601.591	Positive charged surface: 288.883	Negative charged surface: 312.708	Volume: 307
Hydrophobic surface: 444.79	Hydrophilic surface: 156.801

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01802423
IBS-ZINC02205885