NCID-ZINC01673625

MMsINC code: MMs02309466

• Type: Ionized
• Formula: C₃H₇O₄P-2
• SMILES: P(OC(C)C)(=O)([O-])[O-]
• InChI: InChI=1/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)/p-2

Potential Energy
Epot(MMFF94)=-5.63526 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.059 g/mol
• logS: 0.02696
• SlogP: -1.8301
• Reactive groups: 0

Topological Properties

• Globularity: 0.187771
• Sterimol/B1: 2.37919
• Sterimol/B2: 2.78818
• Sterimol/B3: 2.97831
• Sterimol/B4: 4.89133
• Sterimol/L: 8.53088

Surface and Volume Properties

• Accessible surface: 286.377
• Positive charged surface: 129.781
• Negative charged surface: 156.596
• Volume: 106.375
• Hydrophobic surface: 118.295
• Hydrophilic surface: 168.082

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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