PUBCHEM-ZINC05890103

MMsINC code: MMs03431269

• Type: Ionized
• Formula: C₆H₁₂NO₇P₂-
• SMILES: P(OP(O)(O)=O)(=O)(C(=N)C)CC(C(=O)[O-])C
• InChI: InChI=1/C6H13NO7P2/c1-4(6(8)9)3-15(10,5(2)7)14-16(11,12)13/h4,7H,3H2,1-2H3,(H,8,9)(H2,11,12,13)/p-1/b7-5-/t4-,15+/m0/s1

Potential Energy
Epot(MMFF94)=-68.5427 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 272.11 g/mol
• logS: 0.26537
• SlogP: -2.38343
• Reactive groups: 1

Topological Properties

• Globularity: 0.231272
• Sterimol/B1: 3.01777
• Sterimol/B2: 3.61332
• Sterimol/B3: 4.39021
• Sterimol/B4: 5.94217
• Sterimol/L: 11.4934

Surface and Volume Properties

• Accessible surface: 423.433
• Positive charged surface: 204.304
• Negative charged surface: 219.129
• Volume: 204.375
• Hydrophobic surface: 129.681
• Hydrophilic surface: 293.752

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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