PUBCHEM-ZINC05353774

MMsINC code: MMs03246237

• Type: Ionized
• Formula: C₄H₉O₄P-2
• SMILES: P(OC(C)(C)C)(=O)([O-])[O-]
• InChI: InChI=1/C4H11O4P/c1-4(2,3)8-9(5,6)7/h1-3H3,(H2,5,6,7)/p-2

Potential Energy
Epot(MMFF94)=6.82047 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.086 g/mol
• logS: -0.30025
• SlogP: -1.44
• Reactive groups: 0

Topological Properties

• Globularity: 0.450586
• Sterimol/B1: 2.17554
• Sterimol/B2: 2.49238
• Sterimol/B3: 4.52556
• Sterimol/B4: 4.55898
• Sterimol/L: 8.88382

Surface and Volume Properties

• Accessible surface: 304.072
• Positive charged surface: 147.617
• Negative charged surface: 156.454
• Volume: 127.125
• Hydrophobic surface: 136.577
• Hydrophilic surface: 167.495

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 3
• 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