MMsINC Database Search


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

MMsINC code: MMs00014451

Type: Ionized
Formula: C₅H₅NO₄-2

SMILES:

O=C([O-])C1NC(C1)C(=O)[O-]

InChI:

InChI=1/C5H7NO4/c7-4(8)2-1-3(6-2)5(9)10/h2-3,6H,1H2,(H,7,8)(H,9,10)/p-2/t2-,3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6619 kcal/mol

Physical Properties
Molecular Weight: 143.098 g/mol	logS: -0.22067	SlogP: -3.7833	Reactive groups: 0

Topological Properties
Globularity: 0.176097	Sterimol/B1: 2.40146	Sterimol/B2: 2.54393	Sterimol/B3: 3.68244
Sterimol/B4: 4.21344	Sterimol/L: 10.218

Surface and Volume Properties
Accessible surface: 291.421	Positive charged surface: 52.9862	Negative charged surface: 155.601	Volume: 113.625
Hydrophobic surface: 89.3974	Hydrophilic surface: 202.0236

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 2

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:

Parent related molecule:

MMs00014450
ACROSORGANICS-ZINC02567368