MMsINC Database Search


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

MMsINC code: MMs03360326

Type: Ionized
Formula: C₉H₁₃NO₇P-3

SMILES:

P(=O)([O-])(C(CC(=O)[O-])C(=O)[O-])CN1CCOCC1

InChI:

InChI=1/C9H16NO7P/c11-8(12)5-7(9(13)14)18(15,16)6-10-1-3-17-4-2-10/h7H,1-6H2,(H,11,12)(H,13,14)(H,15,16)/p-3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4142 kcal/mol

Physical Properties
Molecular Weight: 278.177 g/mol	logS: 0.62747	SlogP: -4.8972	Reactive groups: 0

Topological Properties
Globularity: 0.0875928	Sterimol/B1: 2.65327	Sterimol/B2: 3.03775	Sterimol/B3: 4.08827
Sterimol/B4: 4.9279	Sterimol/L: 14.0847

Surface and Volume Properties
Accessible surface: 451.319	Positive charged surface: 253.915	Negative charged surface: 197.404	Volume: 223.75
Hydrophobic surface: 221.887	Hydrophilic surface: 229.432

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 6	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:

Parent related molecule:

MMs03360325
PUBCHEM-ZINC05725649