MMsINC Database Search


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MMsINC code: MMs00588237

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₄

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C15H13ClN2O4/c1-2-22-12-6-3-10(4-7-12)17-15(19)13-9-11(18(20)21)5-8-14(13)16/h3-9H,2H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5385 kcal/mol

Physical Properties
Molecular Weight: 320.732 g/mol	logS: -5.25698	SlogP: 3.8992	Reactive groups: 0

Topological Properties
Globularity: 0.0160538	Sterimol/B1: 2.62734	Sterimol/B2: 3.01046	Sterimol/B3: 4.88309
Sterimol/B4: 5.01353	Sterimol/L: 17.6949

Surface and Volume Properties
Accessible surface: 545.59	Positive charged surface: 260.036	Negative charged surface: 285.554	Volume: 277.375
Hydrophobic surface: 404.23	Hydrophilic surface: 141.36

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.