MMsINC Database Search


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

MMsINC code: MMs02342302

Type: Neutral
Formula: C₁₁H₁₆N₂O₅

SMILES:

Oc1ccc([N+](=O)[O-])cc1CN(CCO)CCO

InChI:

InChI=1/C11H16N2O5/c14-5-3-12(4-6-15)8-9-7-10(13(17)18)1-2-11(9)16/h1-2,7,14-16H,3-6,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2183 kcal/mol

Physical Properties
Molecular Weight: 256.258 g/mol	logS: -1.27953	SlogP: 0.3534	Reactive groups: 0

Topological Properties
Globularity: 0.223277	Sterimol/B1: 3.69858	Sterimol/B2: 3.93572	Sterimol/B3: 4.22394
Sterimol/B4: 5.36429	Sterimol/L: 11.6444

Surface and Volume Properties
Accessible surface: 459.411	Positive charged surface: 301.655	Negative charged surface: 157.755	Volume: 230.875
Hydrophobic surface: 246.477	Hydrophilic surface: 212.934

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02342303
NCID-ZINC01716736