PUBCHEM-ZINC06760882

MMsINC code: MMs03854138

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=-14.1701 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: 0.140895
• Sterimol/B1: 2.74656
• Sterimol/B2: 3.43004
• Sterimol/B3: 4.03801
• Sterimol/B4: 4.44871
• Sterimol/L: 11.6593

Surface and Volume Properties

• Accessible surface: 373.397
• Positive charged surface: 209.481
• Negative charged surface: 163.916
• Volume: 184.5
• Hydrophobic surface: 85.2863
• Hydrophilic surface: 288.1107

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