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MMsINC code: MMs01578401

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₆

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(OC(C(=O)Nc1ccccc1OC)C)=O

InChI:

InChI=1/C17H15ClN2O6/c1-10(16(21)19-13-5-3-4-6-15(13)25-2)26-17(22)11-7-8-12(18)14(9-11)20(23)24/h3-10H,1-2H3,(H,19,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.587 kcal/mol

Physical Properties
Molecular Weight: 378.768 g/mol	logS: -5.66515	SlogP: 3.4408	Reactive groups: 0

Topological Properties
Globularity: 0.0587506	Sterimol/B1: 2.09189	Sterimol/B2: 3.53562	Sterimol/B3: 6.02425
Sterimol/B4: 6.21665	Sterimol/L: 18.1144

Surface and Volume Properties
Accessible surface: 622.115	Positive charged surface: 320.401	Negative charged surface: 301.714	Volume: 322.125
Hydrophobic surface: 457.443	Hydrophilic surface: 164.672

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