PUBCHEM-ZINC05113691

MMsINC code: MMs03201864

• Type: Neutral
• Formula: C₂H₇O₅P
• SMILES: P(OCCO)(O)(O)=O
• InChI: InChI=1/C2H7O5P/c3-1-2-7-8(4,5)6/h3H,1-2H2,(H2,4,5,6)

Potential Energy
Epot(MMFF94)=-61.9787 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.047 g/mol
• logS: 1.02696
• SlogP: -1.9822
• Reactive groups: 0

Topological Properties

• Globularity: 0.12038
• Sterimol/B1: 2.56144
• Sterimol/B2: 2.87831
• Sterimol/B3: 3.24765
• Sterimol/B4: 3.71581
• Sterimol/L: 9.51362

Surface and Volume Properties

• Accessible surface: 295.991
• Positive charged surface: 187.914
• Negative charged surface: 108.077
• Volume: 103.75
• Hydrophobic surface: 90.8382
• Hydrophilic surface: 205.1528

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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