MMsINC Database Search


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

MMsINC code: MMs02390041

Type: Neutral
Formula: C₁₆H₁₄N₂O₄

SMILES:

O=[N+]([O-])C1(c2cc([N+](=O)[O-])ccc2-c2c1cccc2)CCC

InChI:

InChI=1/C16H14N2O4/c1-2-9-16(18(21)22)14-6-4-3-5-12(14)13-8-7-11(17(19)20)10-15(13)16/h3-8,10H,2,9H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.715 kcal/mol

Physical Properties
Molecular Weight: 298.298 g/mol	logS: -6.50236	SlogP: 4.2071	Reactive groups: 1

Topological Properties
Globularity: 0.268288	Sterimol/B1: 2.16401	Sterimol/B2: 2.5718	Sterimol/B3: 6.65333
Sterimol/B4: 7.92839	Sterimol/L: 13.5435

Surface and Volume Properties
Accessible surface: 490.386	Positive charged surface: 213.865	Negative charged surface: 270.575	Volume: 266.125
Hydrophobic surface: 321.086	Hydrophilic surface: 169.3

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

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.