PUBCHEM-ZINC03650459

MMsINC code: MMs03033848

• Type: Neutral
• Formula: C₃H₇O₅P
• SMILES: P(OCCC=O)(O)(O)=O
• InChI: InChI=1/C3H7O5P/c4-2-1-3-8-9(5,6)7/h2H,1,3H2,(H2,5,6,7)

Potential Energy
Epot(MMFF94)=-69.3881 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.058 g/mol
• logS: 0.90995
• SlogP: -1.3855
• Reactive groups: 1

Topological Properties

• Globularity: 0.110243
• Sterimol/B1: 2.303
• Sterimol/B2: 2.70466
• Sterimol/B3: 3.47079
• Sterimol/B4: 3.7841
• Sterimol/L: 10.99

Surface and Volume Properties

• Accessible surface: 317.813
• Positive charged surface: 180.966
• Negative charged surface: 136.848
• Volume: 117.125
• Hydrophobic surface: 98.7056
• Hydrophilic surface: 219.1074

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