PUBCHEM-ZINC04212247

MMsINC code: MMs03101486

• Type: Neutral
• Formula: C₅H₁₀O₁₀P₂
• 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)/t2-/m0/s1

Potential Energy
Epot(MMFF94)=-99.5467 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 292.073 g/mol
• logS: 2.23769
• SlogP: -3.297
• Reactive groups: 0

Topological Properties

• Globularity: 0.304235
• Sterimol/B1: 3.08762
• Sterimol/B2: 3.57401
• Sterimol/B3: 4.18243
• Sterimol/B4: 5.35516
• Sterimol/L: 10.5914

Surface and Volume Properties

• Accessible surface: 392.919
• Positive charged surface: 188.333
• Negative charged surface: 204.585
• Volume: 192.125
• Hydrophobic surface: 33.8545
• Hydrophilic surface: 359.0645

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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