MMsINC Database Search


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MMsINC code: MMs00097611

Type: Neutral
Formula: C₁₃H₈ClNO₄

SMILES:

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

InChI:

InChI=1/C13H8ClNO4/c14-10-3-7-12(8-4-10)19-13(16)9-1-5-11(6-2-9)15(17)18/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7766 kcal/mol

Physical Properties
Molecular Weight: 277.663 g/mol	logS: -5.02346	SlogP: 3.4674	Reactive groups: 0

Topological Properties
Globularity: 0.0503214	Sterimol/B1: 2.38209	Sterimol/B2: 2.56914	Sterimol/B3: 3.87006
Sterimol/B4: 4.69039	Sterimol/L: 16.8464

Surface and Volume Properties
Accessible surface: 475.766	Positive charged surface: 177.104	Negative charged surface: 298.663	Volume: 230.375
Hydrophobic surface: 364.029	Hydrophilic surface: 111.737

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.