PUBCHEM-ZINC01841202

MMsINC code: MMs02821652

• Type: Neutral
• Formula: C₄H₁₁O₄P
• SMILES: P(OCC(C)C)(O)(O)=O
• InChI: InChI=1/C4H11O4P/c1-4(2)3-8-9(5,6)7/h4H,3H2,1-2H3,(H2,5,6,7)

Potential Energy
Epot(MMFF94)=-67.1414 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.102 g/mol
• logS: 0.09367
• SlogP: -0.3185
• Reactive groups: 0

Topological Properties

• Globularity: 0.127082
• Sterimol/B1: 2.8241
• Sterimol/B2: 3.08199
• Sterimol/B3: 3.14692
• Sterimol/B4: 4.25371
• Sterimol/L: 10.7889

Surface and Volume Properties

• Accessible surface: 335.29
• Positive charged surface: 208.788
• Negative charged surface: 126.502
• Volume: 131.5
• Hydrophobic surface: 145.221
• Hydrophilic surface: 190.069

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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