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MMsINC code: MMs02035186

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₄

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(=O)Nc1cc(OCCCC)ccc1

InChI:

InChI=1/C17H17ClN2O4/c1-2-3-9-24-14-6-4-5-13(11-14)19-17(21)12-7-8-15(18)16(10-12)20(22)23/h4-8,10-11H,2-3,9H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8185 kcal/mol

Physical Properties
Molecular Weight: 348.786 g/mol	logS: -5.97397	SlogP: 4.6794	Reactive groups: 0

Topological Properties
Globularity: 0.0171071	Sterimol/B1: 2.59405	Sterimol/B2: 3.17801	Sterimol/B3: 3.53665
Sterimol/B4: 7.63669	Sterimol/L: 19.9526

Surface and Volume Properties
Accessible surface: 611.618	Positive charged surface: 314.441	Negative charged surface: 297.177	Volume: 312.125
Hydrophobic surface: 473.382	Hydrophilic surface: 138.236

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.