MMsINC Database Search


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MMsINC code: MMs03482570

Type: Neutral
Formula: C₆H₈NO₂+

SMILES:

Oc1ccc[n+](OC)c1

InChI:

InChI=1/C6H7NO2/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4527 kcal/mol

Physical Properties
Molecular Weight: 126.135 g/mol	logS: 0.23281	SlogP: -0.2619	Reactive groups: 0

Topological Properties
Globularity: 0.02627	Sterimol/B1: 2.34218	Sterimol/B2: 2.40474	Sterimol/B3: 3.35979
Sterimol/B4: 4.48888	Sterimol/L: 10.0559

Surface and Volume Properties
Accessible surface: 300.58	Positive charged surface: 228.829	Negative charged surface: 71.7514	Volume: 122.125
Hydrophobic surface: 215.26	Hydrophilic surface: 85.32

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.