MMsINC Database Search


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

MMsINC code: MMs01898002

Type: Neutral
Formula: C₁₅H₁₇N₂O₅P

SMILES:

P(OC)(OC)(=O)C(Nc1ccccc1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C15H17N2O5P/c1-21-23(20,22-2)15(16-12-8-4-3-5-9-12)13-10-6-7-11-14(13)17(18)19/h3-11,15-16H,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.635 kcal/mol

Physical Properties
Molecular Weight: 336.284 g/mol	logS: -3.64104	SlogP: 3.2167	Reactive groups: 0

Topological Properties
Globularity: 0.244994	Sterimol/B1: 2.105	Sterimol/B2: 2.82557	Sterimol/B3: 5.85881
Sterimol/B4: 8.48096	Sterimol/L: 13.254

Surface and Volume Properties
Accessible surface: 545.636	Positive charged surface: 324.879	Negative charged surface: 220.756	Volume: 294.875
Hydrophobic surface: 465.087	Hydrophilic surface: 80.549

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.