PUBCHEM-ZINC05830355

MMsINC code: MMs03405191

• Type: Ionized
• Formula: C₅H₁₀NO₉P-2
• SMILES: P(OCC(O)C(O)C(O)C(=O)NO)(=O)([O-])[O-]
• InChI: InChI=1/C5H12NO9P/c7-2(1-15-16(12,13)14)3(8)4(9)5(10)6-11/h2-4,7-9,11H,1H2,(H,6,10)(H2,12,13,14)/p-2/t2-,3-,4+/m1/s1

Potential Energy
Epot(MMFF94)=9.09938 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 259.107 g/mol
• logS: 1.20705
• SlogP: -5.6504
• Reactive groups: 0

Topological Properties

• Globularity: 0.112885
• Sterimol/B1: 2.40429
• Sterimol/B2: 3.06088
• Sterimol/B3: 4.07447
• Sterimol/B4: 4.15495
• Sterimol/L: 13.1863

Surface and Volume Properties

• Accessible surface: 398.773
• Positive charged surface: 170.331
• Negative charged surface: 228.443
• Volume: 179.75
• Hydrophobic surface: 66.5681
• Hydrophilic surface: 332.2049

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 3
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0