MMsINC Database Search


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

MMsINC code: MMs02913202

Type: Neutral
Formula: C₁₀H₁₀N₂O₆

SMILES:

O(C)c1cc(ccc1[N+](=O)[O-])C(=O)NCC(O)=O

InChI:

InChI=1/C10H10N2O6/c1-18-8-4-6(2-3-7(8)12(16)17)10(15)11-5-9(13)14/h2-4H,5H2,1H3,(H,11,15)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0639 kcal/mol

Physical Properties
Molecular Weight: 254.198 g/mol	logS: -2.36746	SlogP: 0.4178	Reactive groups: 0

Topological Properties
Globularity: 0.00996601	Sterimol/B1: 1.969	Sterimol/B2: 2.37375	Sterimol/B3: 2.37802
Sterimol/B4: 7.25847	Sterimol/L: 14.6945

Surface and Volume Properties
Accessible surface: 451.497	Positive charged surface: 256.471	Negative charged surface: 195.026	Volume: 206.75
Hydrophobic surface: 220.104	Hydrophilic surface: 231.393

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02913203
PUBCHEM-ZINC02734786