MMsINC Database Search


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MMsINC code: MMs02693756

Type: Neutral
Formula: C₁₃H₈ClNO₄

SMILES:

Clc1ccc(OC(=O)c2ccccc2[N+](=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.912 kcal/mol

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

Topological Properties
Globularity: 0.0489749	Sterimol/B1: 2.45448	Sterimol/B2: 2.79406	Sterimol/B3: 3.48472
Sterimol/B4: 6.5932	Sterimol/L: 15.3547

Surface and Volume Properties
Accessible surface: 465.994	Positive charged surface: 180.427	Negative charged surface: 285.567	Volume: 232.25
Hydrophobic surface: 374.136	Hydrophilic surface: 91.858

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.