PUBCHEM-ZINC05131772

MMsINC code: MMs03206663

• Type: Ionized
• Formula: C₅H₈O₁₀P₂-2
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)C(CC(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C5H10O10P2/c6-3(7)1-2(4(8)9)5(16(10,11)12)17(13,14)15/h2,5H,1H2,(H,6,7)(H,8,9)(H2,10,11,12)(H2,13,14,15)/p-2/t2-/m1/s1

Potential Energy
Epot(MMFF94)=-130.085 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 290.057 g/mol
• logS: 1.71679
• SlogP: -5.9664
• Reactive groups: 0

Topological Properties

• Globularity: 0.208041
• Sterimol/B1: 3.31314
• Sterimol/B2: 3.60998
• Sterimol/B3: 3.8887
• Sterimol/B4: 5.39413
• Sterimol/L: 10.7622

Surface and Volume Properties

• Accessible surface: 378.379
• Positive charged surface: 129.39
• Negative charged surface: 248.989
• Volume: 185.875
• Hydrophobic surface: 37.517
• Hydrophilic surface: 340.862

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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