MMsINC Database Search


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MMsINC code: MMs00363617

Type: Neutral
Formula: C₁₃H₇ClN₂O₆

SMILES:

Clc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1

InChI:

InChI=1/C13H7ClN2O6/c14-8-1-4-10(5-2-8)22-13(17)11-6-3-9(15(18)19)7-12(11)16(20)21/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.459 kcal/mol

Physical Properties
Molecular Weight: 322.66 g/mol	logS: -5.81369	SlogP: 3.3756	Reactive groups: 0

Topological Properties
Globularity: 0.0119622	Sterimol/B1: 2.097	Sterimol/B2: 3.61756	Sterimol/B3: 4.27757
Sterimol/B4: 4.81021	Sterimol/L: 16.7791

Surface and Volume Properties
Accessible surface: 492.485	Positive charged surface: 154.603	Negative charged surface: 337.882	Volume: 247.625
Hydrophobic surface: 320.502	Hydrophilic surface: 171.983

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.