MMsINC Database Search


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MMsINC code: MMs00010566

Type: Neutral
Formula: C₆H₃Cl₂NO₃

SMILES:

Clc1cc([N+](=O)[O-])cc(Cl)c1O

InChI:

InChI=1/C6H3Cl2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6641 kcal/mol

Physical Properties
Molecular Weight: 208 g/mol	logS: -3.28174	SlogP: 2.6072	Reactive groups: 0

Topological Properties
Globularity: 0.00932487	Sterimol/B1: 2.13081	Sterimol/B2: 2.19544	Sterimol/B3: 3.55197
Sterimol/B4: 5.9483	Sterimol/L: 9.79819

Surface and Volume Properties
Accessible surface: 341.162	Positive charged surface: 86.6917	Negative charged surface: 254.47	Volume: 145.5
Hydrophobic surface: 216.974	Hydrophilic surface: 124.188

Pharmacophoric Properties
Hydrogen bond donors: 1	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.