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MMsINC code: MMs03626195

Type: Neutral
Formula: C₉H₁₆N₂O₅P+

SMILES:

P(OCc1c[n+](C)c(C)c(O)c1CN)(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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-20.6667 kcal/mol

Physical Properties
Molecular Weight: 263.21 g/mol	logS: 0.82868	SlogP: -0.58508	Reactive groups: 0

Topological Properties
Globularity: 0.0692737	Sterimol/B1: 3.23667	Sterimol/B2: 3.2472	Sterimol/B3: 3.90247
Sterimol/B4: 6.50942	Sterimol/L: 12.8373

Surface and Volume Properties
Accessible surface: 465.96	Positive charged surface: 332.279	Negative charged surface: 133.681	Volume: 223.75
Hydrophobic surface: 174.11	Hydrophilic surface: 291.85

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
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

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Ions/Tautomers related molecules

MMs03626196
PUBCHEM-ZINC06232635