MMsINC Database Search


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MMsINC code: MMs00603626

Type: Neutral
Formula: C₁₃H₆Cl₃NO₄

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(Oc1ccc(Cl)cc1Cl)=O

InChI:

InChI=1/C13H6Cl3NO4/c14-7-1-4-12(11(16)5-7)21-13(18)9-6-8(17(19)20)2-3-10(9)15/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9912 kcal/mol

Physical Properties
Molecular Weight: 346.553 g/mol	logS: -6.49204	SlogP: 4.7742	Reactive groups: 0

Topological Properties
Globularity: 0.0773046	Sterimol/B1: 3.51545	Sterimol/B2: 4.86125	Sterimol/B3: 4.86642
Sterimol/B4: 5.28235	Sterimol/L: 15.8147

Surface and Volume Properties
Accessible surface: 517.797	Positive charged surface: 143.735	Negative charged surface: 374.062	Volume: 260.625
Hydrophobic surface: 419.725	Hydrophilic surface: 98.072

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.