MMsINC Database Search


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MMsINC code: MMs00600856

Type: Neutral
Formula: C₁₃H₇Cl₂NO₄

SMILES:

Clc1c(OC(=O)c2ccccc2[N+](=O)[O-])cccc1Cl

InChI:

InChI=1/C13H7Cl2NO4/c14-9-5-3-7-11(12(9)15)20-13(17)8-4-1-2-6-10(8)16(18)19/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7789 kcal/mol

Physical Properties
Molecular Weight: 312.108 g/mol	logS: -5.75775	SlogP: 4.1208	Reactive groups: 0

Topological Properties
Globularity: 0.0465478	Sterimol/B1: 2.59646	Sterimol/B2: 3.05527	Sterimol/B3: 3.88777
Sterimol/B4: 6.50546	Sterimol/L: 14.1461

Surface and Volume Properties
Accessible surface: 474.912	Positive charged surface: 164.062	Negative charged surface: 310.85	Volume: 244.875
Hydrophobic surface: 387.977	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.