PUBCHEM-ZINC01529778

MMsINC code: MMs02813042

• Type: Neutral
• Formula: C₃H₉O₅P
• SMILES: P(OCC(O)C)(O)(O)=O
• InChI: InChI=1/C3H9O5P/c1-3(4)2-8-9(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/t3-/m1/s1

Potential Energy
Epot(MMFF94)=-58.7761 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.074 g/mol
• logS: 0.69975
• SlogP: -1.5937
• Reactive groups: 0

Topological Properties

• Globularity: 0.180217
• Sterimol/B1: 2.19411
• Sterimol/B2: 2.94887
• Sterimol/B3: 3.39696
• Sterimol/B4: 4.51037
• Sterimol/L: 9.6325

Surface and Volume Properties

• Accessible surface: 322.587
• Positive charged surface: 199.285
• Negative charged surface: 123.303
• Volume: 122.25
• Hydrophobic surface: 105.969
• Hydrophilic surface: 216.618

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