PUBCHEM-ZINC04397820

MMsINC code: MMs03118866

• Type: Neutral
• Formula: C₃H₇O₄P
• SMILES: [PH](O)(=O)CCC(O)=O
• InChI: InChI=1/C3H7O4P/c4-3(5)1-2-8(6)7/h8H,1-2H2,(H,4,5)(H,6,7)

Potential Energy
Epot(MMFF94)=-19.9514 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.059 g/mol
• logS: 0.49927
• SlogP: -1.1421
• Reactive groups: 0

Topological Properties

• Globularity: 0.0779619
• Sterimol/B1: 2.47837
• Sterimol/B2: 2.48135
• Sterimol/B3: 3.00222
• Sterimol/B4: 3.65078
• Sterimol/L: 10.719

Surface and Volume Properties

• Accessible surface: 292.975
• Positive charged surface: 149.976
• Negative charged surface: 142.999
• Volume: 108.375
• Hydrophobic surface: 98.5292
• Hydrophilic surface: 194.4458

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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