NCID-ZINC06006524

MMsINC code: MMs02516165

• Type: Neutral
• Formula: C₄H₈O₁₀P₂
• SMILES: P(O)(O)(=O)C(C(P(O)(O)=O)C(O)=O)C(O)=O
• InChI: InChI=1/C4H8O10P2/c5-3(6)1(15(9,10)11)2(4(7)8)16(12,13)14/h1-2H,(H,5,6)(H,7,8)(H2,9,10,11)(H2,12,13,14)/t1-,2+

Potential Energy
Epot(MMFF94)=-114.231 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 278.046 g/mol
• logS: 1.75682
• SlogP: -3.8922
• Reactive groups: 0

Topological Properties

• Globularity: 0.202022
• Sterimol/B1: 2.6793
• Sterimol/B2: 3.45631
• Sterimol/B3: 4.6276
• Sterimol/B4: 4.67744
• Sterimol/L: 9.93052

Surface and Volume Properties

• Accessible surface: 384.767
• Positive charged surface: 202.928
• Negative charged surface: 181.839
• Volume: 177.875
• Hydrophobic surface: 22.1751
• Hydrophilic surface: 362.5919

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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