MMsINC Database Search


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

MMsINC code: MMs01771638

Type: Neutral
Formula: C₁₇H₂₁N₂O₅P

SMILES:

P(OCC)(OCC)(=O)C(Nc1cc([N+](=O)[O-])ccc1)c1ccccc1

InChI:

InChI=1/C17H21N2O5P/c1-3-23-25(22,24-4-2)17(14-9-6-5-7-10-14)18-15-11-8-12-16(13-15)19(20)21/h5-13,17-18H,3-4H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.057 kcal/mol

Physical Properties
Molecular Weight: 364.338 g/mol	logS: -4.29546	SlogP: 3.9969	Reactive groups: 0

Topological Properties
Globularity: 0.161978	Sterimol/B1: 3.37201	Sterimol/B2: 4.65693	Sterimol/B3: 4.68989
Sterimol/B4: 8.61828	Sterimol/L: 15.5198

Surface and Volume Properties
Accessible surface: 620.736	Positive charged surface: 348.257	Negative charged surface: 272.479	Volume: 335.5
Hydrophobic surface: 465.645	Hydrophilic surface: 155.091

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.