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MMsINC code: MMs01108346

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₄

SMILES:

Clc1cc(cc(\N=C\c2cccc([N+](=O)[O-])c2O)c1O)C(C)(C)C

InChI:

InChI=1/C17H17ClN2O4/c1-17(2,3)11-7-12(18)16(22)13(8-11)19-9-10-5-4-6-14(15(10)21)20(23)24/h4-9,21-22H,1-3H3/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.786 kcal/mol

Physical Properties
Molecular Weight: 348.786 g/mol	logS: -6.12982	SlogP: 4.7075	Reactive groups: 0

Topological Properties
Globularity: 0.0636566	Sterimol/B1: 2.19455	Sterimol/B2: 3.22328	Sterimol/B3: 4.92391
Sterimol/B4: 7.53897	Sterimol/L: 16.3094

Surface and Volume Properties
Accessible surface: 575.27	Positive charged surface: 298.899	Negative charged surface: 276.371	Volume: 310.25
Hydrophobic surface: 367.399	Hydrophilic surface: 207.871

Pharmacophoric Properties
Hydrogen bond donors: 2	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.