MMsINC Database Search


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MMsINC code: MMs02325304

Type: Neutral
Formula: C₆H₅NO₄

SMILES:

Oc1c([N+](=O)[O-])cccc1O

InChI:

InChI=1/C6H5NO4/c8-5-3-1-2-4(6(5)9)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)=52.125 kcal/mol

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

Topological Properties
Globularity: 0.0174893	Sterimol/B1: 2.112	Sterimol/B2: 2.3412	Sterimol/B3: 2.51514
Sterimol/B4: 5.71783	Sterimol/L: 9.31407

Surface and Volume Properties
Accessible surface: 307.776	Positive charged surface: 145.285	Negative charged surface: 162.492	Volume: 122.5
Hydrophobic surface: 140.694	Hydrophilic surface: 167.082

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.