MMsINC Database Search


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MMsINC code: MMs01727933

Type: Neutral
Formula: C₆H₅NO₄

SMILES:

Oc1ccc(O)cc1[N+](=O)[O-]

InChI:

InChI=1/C6H5NO4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2082 kcal/mol

Physical Properties
Molecular Weight: 155.109 g/mol	logS: -1.45121	SlogP: 1.006	Reactive groups: 0

Topological Properties
Globularity: 0.0162061	Sterimol/B1: 2.20139	Sterimol/B2: 2.29151	Sterimol/B3: 3.18599
Sterimol/B4: 5.33844	Sterimol/L: 9.49888

Surface and Volume Properties
Accessible surface: 304.495	Positive charged surface: 144.454	Negative charged surface: 160.041	Volume: 122.375
Hydrophobic surface: 132.664	Hydrophilic surface: 171.831

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.