MMsINC Database Search


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

MMsINC code: MMs03251888

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

O(CC(=O)Nc1ccc([N+](=O)[O-])cc1C)c1ccccc1

InChI:

InChI=1/C15H14N2O4/c1-11-9-12(17(19)20)7-8-14(11)16-15(18)10-21-13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.863 kcal/mol

Physical Properties
Molecular Weight: 286.287 g/mol	logS: -4.38239	SlogP: 2.92072	Reactive groups: 0

Topological Properties
Globularity: 0.0113773	Sterimol/B1: 2.01516	Sterimol/B2: 2.2009	Sterimol/B3: 2.94321
Sterimol/B4: 6.80307	Sterimol/L: 17.951

Surface and Volume Properties
Accessible surface: 521.784	Positive charged surface: 266.957	Negative charged surface: 254.827	Volume: 264.375
Hydrophobic surface: 397.466	Hydrophilic surface: 124.318

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.