MMsINC Database Search


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MMsINC code: MMs02691857

Type: Neutral
Formula: C₁₃H₈ClNO₄

SMILES:

Clc1ccccc1OC(=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C13H8ClNO4/c14-10-6-2-4-8-12(10)19-13(16)9-5-1-3-7-11(9)15(17)18/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1552 kcal/mol

Physical Properties
Molecular Weight: 277.663 g/mol	logS: -5.02346	SlogP: 3.4674	Reactive groups: 0

Topological Properties
Globularity: 0.0440987	Sterimol/B1: 2.61069	Sterimol/B2: 3.08503	Sterimol/B3: 3.47726
Sterimol/B4: 6.52936	Sterimol/L: 14.1523

Surface and Volume Properties
Accessible surface: 454.993	Positive charged surface: 181.677	Negative charged surface: 273.315	Volume: 229.25
Hydrophobic surface: 368.058	Hydrophilic surface: 86.935

Pharmacophoric Properties
Hydrogen bond donors: 0	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.