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MMsINC code: MMs00772204

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₃

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccccc1CC

InChI:

InChI=1/C15H13ClN2O3/c1-2-10-5-3-4-6-13(10)17-15(19)11-7-8-12(16)14(9-11)18(20)21/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)=90.1168 kcal/mol

Physical Properties
Molecular Weight: 304.733 g/mol	logS: -5.55508	SlogP: 4.06287	Reactive groups: 0

Topological Properties
Globularity: 0.0280383	Sterimol/B1: 2.22504	Sterimol/B2: 2.51391	Sterimol/B3: 3.4379
Sterimol/B4: 7.46814	Sterimol/L: 15.2213

Surface and Volume Properties
Accessible surface: 512.294	Positive charged surface: 227.829	Negative charged surface: 284.465	Volume: 269.875
Hydrophobic surface: 390.29	Hydrophilic surface: 122.004

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