MMsINC Database Search


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

MMsINC code: MMs00111891

Type: Neutral
Formula: C₁₅H₁₄N₂O₅

SMILES:

O(C)c1ccc(OC)cc1NC(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H14N2O5/c1-21-12-7-8-14(22-2)13(9-12)16-15(18)10-3-5-11(6-4-10)17(19)20/h3-9H,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.85 kcal/mol

Physical Properties
Molecular Weight: 302.286 g/mol	logS: -4.24586	SlogP: 2.8643	Reactive groups: 0

Topological Properties
Globularity: 0.0155819	Sterimol/B1: 2.30964	Sterimol/B2: 2.53111	Sterimol/B3: 2.97318
Sterimol/B4: 8.6529	Sterimol/L: 16.2594

Surface and Volume Properties
Accessible surface: 535.862	Positive charged surface: 319.941	Negative charged surface: 215.921	Volume: 269
Hydrophobic surface: 404.847	Hydrophilic surface: 131.015

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