PUBCHEM-ZINC01529674

MMsINC code: MMs02812987

• Type: Neutral
• Formula: C₃H₇O₅P
• SMILES: P(OCC(=O)C)(O)(O)=O
• InChI: InChI=1/C3H7O5P/c1-3(4)2-8-9(5,6)7/h2H2,1H3,(H2,5,6,7)

Potential Energy
Epot(MMFF94)=-62.3346 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.058 g/mol
• logS: 0.48571
• SlogP: -1.3855
• Reactive groups: 1

Topological Properties

• Globularity: 0.0954762
• Sterimol/B1: 2.87934
• Sterimol/B2: 3.14662
• Sterimol/B3: 3.16491
• Sterimol/B4: 3.54972
• Sterimol/L: 10.7491

Surface and Volume Properties

• Accessible surface: 317.494
• Positive charged surface: 171.253
• Negative charged surface: 146.241
• Volume: 116.125
• Hydrophobic surface: 118.844
• Hydrophilic surface: 198.65

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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