MMsINC Database Search


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

MMsINC code: MMs03626196

Type: Ionized
Formula: C₉H₁₅N₂O₅P

SMILES:

P(OCc1c[n+](C)c(C)c(O)c1C[NH3+])(=O)([O-])[O-]

InChI:

InChI=1/C9H15N2O5P/c1-6-9(12)8(3-10)7(4-11(6)2)5-16-17(13,14)15/h4H,3,5,10H2,1-2H3,(H2-,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-80.5441 kcal/mol

Physical Properties
Molecular Weight: 262.202 g/mol	logS: 0.71003	SlogP: -2.56588	Reactive groups: 0

Topological Properties
Globularity: 0.136653	Sterimol/B1: 3.30773	Sterimol/B2: 3.55336	Sterimol/B3: 3.61827
Sterimol/B4: 5.3953	Sterimol/L: 11.3689

Surface and Volume Properties
Accessible surface: 420.738	Positive charged surface: 289.668	Negative charged surface: 131.07	Volume: 216.625
Hydrophobic surface: 190.115	Hydrophilic surface: 230.623

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 2
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:

Parent related molecule:

MMs03626195
PUBCHEM-ZINC06232635