PUBCHEM-ZINC03626070

MMsINC code: MMs03025891

• Type: Neutral
• Formula: C₅H₁₁O₅P
• 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)

Potential Energy
Epot(MMFF94)=-30.7322 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 182.112 g/mol
• logS: 0.20898
• SlogP: -0.3872
• Reactive groups: 0

Topological Properties

• Globularity: 0.0710257
• Sterimol/B1: 3.09565
• Sterimol/B2: 3.36126
• Sterimol/B3: 3.4816
• Sterimol/B4: 3.54329
• Sterimol/L: 13.0791

Surface and Volume Properties

• Accessible surface: 376.216
• Positive charged surface: 236.968
• Negative charged surface: 139.249
• Volume: 153
• Hydrophobic surface: 179.711
• Hydrophilic surface: 196.505

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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