MMsINC Database Search


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

MMsINC code: MMs00741641

Type: Neutral
Formula: C₁₀H₁₂NO₃+

SMILES:

O(C(=O)C[n+]1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C10H12NO3/c1-8(12)9-4-3-5-11(6-9)7-10(13)14-2/h3-6H,7H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3455 kcal/mol

Physical Properties
Molecular Weight: 194.21 g/mol	logS: -0.7168	SlogP: 0.6161	Reactive groups: 1

Topological Properties
Globularity: 0.079741	Sterimol/B1: 2.66685	Sterimol/B2: 3.02394	Sterimol/B3: 3.82653
Sterimol/B4: 5.58898	Sterimol/L: 13.5641

Surface and Volume Properties
Accessible surface: 408.511	Positive charged surface: 294.905	Negative charged surface: 113.606	Volume: 188.75
Hydrophobic surface: 295.634	Hydrophilic surface: 112.877

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.