PUBCHEM-ZINC04095615

MMsINC code: MMs03089447

• Type: Ionized
• Formula: C₆H₁₃NO₈P-
• SMILES: P(OC1C(O)C(O)C([NH3+])C(O)C1O)(=O)([O-])[O-]
• InChI: InChI=1/C6H14NO8P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-6,8-11H,7H2,(H2,12,13,14)/p-1/t1-,2-,3+,4+,5-,6-

Potential Energy
Epot(MMFF94)=-12.1716 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 258.143 g/mol
• logS: 1.67573
• SlogP: -6.8022
• Reactive groups: 0

Topological Properties

• Globularity: 0.114994
• Sterimol/B1: 2.67187
• Sterimol/B2: 3.03833
• Sterimol/B3: 4.48021
• Sterimol/B4: 4.48096
• Sterimol/L: 11.6628

Surface and Volume Properties

• Accessible surface: 377.905
• Positive charged surface: 207.603
• Negative charged surface: 170.302
• Volume: 184.75
• Hydrophobic surface: 78.8496
• Hydrophilic surface: 299.0554

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 3
• Basic groups: 1
• Chiral centers: 4

Drug- and Lead-like Properties

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