PUBCHEM-ZINC03626070

MMsINC code: MMs03025892

• Type: Ionized
• Formula: C₅H₁₀O₅P-
• SMILES: P(OCCC)(O)(=O)CC(=O)[O-]
• InChI: InChI=1/C5H11O5P/c1-2-3-10-11(8,9)4-5(6)7/h2-4H2,1H3,(H,6,7)(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=-66.1438 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 181.104 g/mol
• logS: -0.05147
• SlogP: -1.7219
• Reactive groups: 0

Topological Properties

• Globularity: 0.07665
• Sterimol/B1: 2.78076
• Sterimol/B2: 3.16316
• Sterimol/B3: 3.2822
• Sterimol/B4: 3.98451
• Sterimol/L: 12.7636

Surface and Volume Properties

• Accessible surface: 356
• Positive charged surface: 198.632
• Negative charged surface: 157.368
• Volume: 147.625
• Hydrophobic surface: 173.172
• Hydrophilic surface: 182.828

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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: 1