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MMsINC code: MMs00588208

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₄

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccccc1OCC

InChI:

InChI=1/C15H13ClN2O4/c1-2-22-14-6-4-3-5-12(14)17-15(19)10-7-8-11(16)13(9-10)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)=98.561 kcal/mol

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

Topological Properties
Globularity: 0.0211583	Sterimol/B1: 1.969	Sterimol/B2: 2.41977	Sterimol/B3: 3.11651
Sterimol/B4: 8.77169	Sterimol/L: 15.0399

Surface and Volume Properties
Accessible surface: 540.725	Positive charged surface: 259.338	Negative charged surface: 281.387	Volume: 276.25
Hydrophobic surface: 409.588	Hydrophilic surface: 131.137

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.