PUBCHEM-ZINC03869868

MMsINC code: MMs03078996

• Type: Neutral
• Formula: C₃H₇O₆P
• SMILES: P(OCC(=O)CO)(O)(O)=O
• InChI: InChI=1/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)

Potential Energy
Epot(MMFF94)=-51.1557 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 170.057 g/mol
• logS: 0.69561
• SlogP: -2.4131
• Reactive groups: 1

Topological Properties

• Globularity: 0.0794718
• Sterimol/B1: 2.87847
• Sterimol/B2: 2.91844
• Sterimol/B3: 3.38436
• Sterimol/B4: 3.42339
• Sterimol/L: 11.7352

Surface and Volume Properties

• Accessible surface: 330.982
• Positive charged surface: 192.01
• Negative charged surface: 138.973
• Volume: 123.125
• Hydrophobic surface: 83.0474
• Hydrophilic surface: 247.9346

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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