MMsINC Database Search


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

MMsINC code: MMs01272943

Type: Neutral
Formula: C₁₆H₁₄N₂O₆

SMILES:

O1c2c(cc([N+](=O)[O-])cc2COc2ccccc2C(=O)N)COC1

InChI:

InChI=1/C16H14N2O6/c17-16(19)13-3-1-2-4-14(13)23-8-11-6-12(18(20)21)5-10-7-22-9-24-15(10)11/h1-6H,7-9H2,(H2,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1837 kcal/mol

Physical Properties
Molecular Weight: 330.296 g/mol	logS: -4.26643	SlogP: 2.672	Reactive groups: 0

Topological Properties
Globularity: 0.0102291	Sterimol/B1: 2.43397	Sterimol/B2: 2.75636	Sterimol/B3: 3.37014
Sterimol/B4: 7.83744	Sterimol/L: 14.4598

Surface and Volume Properties
Accessible surface: 534.47	Positive charged surface: 312.44	Negative charged surface: 222.031	Volume: 282.375
Hydrophobic surface: 312.122	Hydrophilic surface: 222.348

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.