PUBCHEM-ZINC05829467

MMsINC code: MMs03404589

• Type: Neutral
• Formula: C₄H₁₀O₉P₂
• SMILES: P(O)(O)(=O)CC(=O)C(O)COP(O)(O)=O
• InChI: InChI=1/C4H10O9P2/c5-3(1-13-15(10,11)12)4(6)2-14(7,8)9/h3,5H,1-2H2,(H2,7,8,9)(H2,10,11,12)/t3-/m0/s1

Potential Energy
Epot(MMFF94)=-103.358 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 264.063 g/mol
• logS: 1.36513
• SlogP: -3.937
• Reactive groups: 1

Topological Properties

• Globularity: 0.0927336
• Sterimol/B1: 3.26765
• Sterimol/B2: 3.43018
• Sterimol/B3: 4.0681
• Sterimol/B4: 4.126
• Sterimol/L: 13.8384

Surface and Volume Properties

• Accessible surface: 430.932
• Positive charged surface: 221.77
• Negative charged surface: 209.161
• Volume: 181.75
• Hydrophobic surface: 72.1674
• Hydrophilic surface: 358.7646

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• 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: 0
• Oprea's lead like rule: 0