PUBCHEM-ZINC05211924

MMsINC code: MMs03224450

• Type: Ionized
• Formula: C₄H₇O₄P-2
• SMILES: P(=O)([O-])(CCC(=O)[O-])C
• InChI: InChI=1/C4H9O4P/c1-9(7,8)3-2-4(5)6/h2-3H2,1H3,(H,5,6)(H,7,8)/p-2

Potential Energy
Epot(MMFF94)=11.1284 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.07 g/mol
• logS: 0.77863
• SlogP: -2.6756
• Reactive groups: 0

Topological Properties

• Globularity: 0.111203
• Sterimol/B1: 3.08167
• Sterimol/B2: 3.13374
• Sterimol/B3: 3.13395
• Sterimol/B4: 3.77484
• Sterimol/L: 10.7212

Surface and Volume Properties

• Accessible surface: 308.748
• Positive charged surface: 140.272
• Negative charged surface: 168.476
• Volume: 119.75
• Hydrophobic surface: 114.499
• Hydrophilic surface: 194.249

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 4
• 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