MMsINC Database Search


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

MMsINC code: MMs01624265

Type: Neutral
Formula: C₁₆H₁₃NO₅

SMILES:

O(C(=O)c1cccc(C)c1[N+](=O)[O-])c1ccc(cc1)C(=O)C

InChI:

InChI=1/C16H13NO5/c1-10-4-3-5-14(15(10)17(20)21)16(19)22-13-8-6-12(7-9-13)11(2)18/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.515 kcal/mol

Physical Properties
Molecular Weight: 299.282 g/mol	logS: -4.76191	SlogP: 3.32502	Reactive groups: 0

Topological Properties
Globularity: 0.0561352	Sterimol/B1: 2.75564	Sterimol/B2: 3.22276	Sterimol/B3: 4.27579
Sterimol/B4: 5.88468	Sterimol/L: 16.5723

Surface and Volume Properties
Accessible surface: 523.166	Positive charged surface: 250.728	Negative charged surface: 272.438	Volume: 268.125
Hydrophobic surface: 395.197	Hydrophilic surface: 127.969

Pharmacophoric Properties
Hydrogen bond donors: 0	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.