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MMsINC code: MMs01600429

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₆

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(OCC(=O)N(Cc1ccccc1OC)C)=O

InChI:

InChI=1/C18H17ClN2O6/c1-20(10-13-5-3-4-6-16(13)26-2)17(22)11-27-18(23)12-7-8-14(19)15(9-12)21(24)25/h3-9H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.141 kcal/mol

Physical Properties
Molecular Weight: 392.795 g/mol	logS: -5.17599	SlogP: 3.3386	Reactive groups: 0

Topological Properties
Globularity: 0.0521036	Sterimol/B1: 2.27375	Sterimol/B2: 3.5973	Sterimol/B3: 3.82805
Sterimol/B4: 8.03672	Sterimol/L: 18.3922

Surface and Volume Properties
Accessible surface: 622.685	Positive charged surface: 350.863	Negative charged surface: 271.822	Volume: 340.125
Hydrophobic surface: 486.898	Hydrophilic surface: 135.787

Pharmacophoric Properties
Hydrogen bond donors: 0	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.