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MMsINC code: MMs01578372

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₆

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(OCC(=O)NCc1cc(OC)ccc1)=O

InChI:

InChI=1/C17H15ClN2O6/c1-25-13-4-2-3-11(7-13)9-19-16(21)10-26-17(22)12-5-6-14(18)15(8-12)20(23)24/h2-8H,9-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9783 kcal/mol

Physical Properties
Molecular Weight: 378.768 g/mol	logS: -5.28198	SlogP: 2.9964	Reactive groups: 0

Topological Properties
Globularity: 0.0326478	Sterimol/B1: 2.334	Sterimol/B2: 3.01591	Sterimol/B3: 5.2805
Sterimol/B4: 5.37889	Sterimol/L: 21.0049

Surface and Volume Properties
Accessible surface: 633.711	Positive charged surface: 333.567	Negative charged surface: 300.145	Volume: 321.625
Hydrophobic surface: 456.516	Hydrophilic surface: 177.195

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.