MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02214079

Type: Neutral
Formula: C₅H₅NO₂

SMILES:

Oc1[n+]([O-])cccc1

InChI:

InChI=1/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5295 kcal/mol

Physical Properties
Molecular Weight: 111.1 g/mol	logS: -0.40934	SlogP: 0.0256	Reactive groups: 0

Topological Properties
Globularity: 0.0155943	Sterimol/B1: 2.1507	Sterimol/B2: 2.24646	Sterimol/B3: 2.60928
Sterimol/B4: 5.14835	Sterimol/L: 8.37827

Surface and Volume Properties
Accessible surface: 268.041	Positive charged surface: 127.373	Negative charged surface: 140.668	Volume: 99.75
Hydrophobic surface: 176.867	Hydrophilic surface: 91.174

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.