PUBCHEM-ZINC05719888

MMsINC code: MMs03357923

• Type: Neutral
• Formula: C₄H₉O₅P
• SMILES: P(O)(=O)(CC(OC)=O)CO
• InChI: InChI=1/C4H9O5P/c1-9-4(6)2-10(7,8)3-5/h5H,2-3H2,1H3,(H,7,8)

Potential Energy
Epot(MMFF94)=20.4731 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.085 g/mol
• logS: 1.07723
• SlogP: -1.6906
• Reactive groups: 1

Topological Properties

• Globularity: 0.104247
• Sterimol/B1: 2.61445
• Sterimol/B2: 3.0275
• Sterimol/B3: 3.5745
• Sterimol/B4: 3.90512
• Sterimol/L: 11.6083

Surface and Volume Properties

• Accessible surface: 344.277
• Positive charged surface: 235
• Negative charged surface: 109.276
• Volume: 134.375
• Hydrophobic surface: 175.637
• Hydrophilic surface: 168.64

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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