PUBCHEM-ZINC05113578

MMsINC code: MMs03201797

• Type: Ionized
• Formula: C₃H₇O₅P-2
• SMILES: P(OCCCO)(=O)([O-])[O-]
• InChI: InChI=1/C3H9O5P/c4-2-1-3-8-9(5,6)7/h4H,1-3H2,(H2,5,6,7)/p-2

Potential Energy
Epot(MMFF94)=-8.28044 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.058 g/mol
• logS: 0.68215
• SlogP: -2.8561
• Reactive groups: 0

Topological Properties

• Globularity: 0.102319
• Sterimol/B1: 2.50859
• Sterimol/B2: 2.59659
• Sterimol/B3: 3.47861
• Sterimol/B4: 3.68904
• Sterimol/L: 10.7768

Surface and Volume Properties

• Accessible surface: 307.628
• Positive charged surface: 152.262
• Negative charged surface: 155.366
• Volume: 113
• Hydrophobic surface: 120.102
• Hydrophilic surface: 187.526

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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