MMsINC Database Search


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MMsINC code: MMs02307051

Type: Neutral
Formula: C₁₃H₆Cl₂N₂O₆

SMILES:

Clc1cc(Cl)cc([N+](=O)[O-])c1OC(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C13H6Cl2N2O6/c14-8-5-10(15)12(11(6-8)17(21)22)23-13(18)7-2-1-3-9(4-7)16(19)20/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7297 kcal/mol

Physical Properties
Molecular Weight: 357.105 g/mol	logS: -6.54798	SlogP: 4.029	Reactive groups: 0

Topological Properties
Globularity: 0.112595	Sterimol/B1: 2.40735	Sterimol/B2: 4.09387	Sterimol/B3: 5.22869
Sterimol/B4: 5.93057	Sterimol/L: 16.3389

Surface and Volume Properties
Accessible surface: 520.559	Positive charged surface: 135	Negative charged surface: 385.559	Volume: 263.375
Hydrophobic surface: 349.217	Hydrophilic surface: 171.342

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.