PUBCHEM-ZINC03869936

MMsINC code: MMs03079081

• Type: Neutral
• Formula: C₃H₇O₆P
• SMILES: P(OCC(O)C=O)(O)(O)=O
• InChI: InChI=1/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1

Potential Energy
Epot(MMFF94)=-53.3697 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 170.057 g/mol
• logS: 0.99441
• SlogP: -2.4147
• Reactive groups: 1

Topological Properties

• Globularity: 0.0940373
• Sterimol/B1: 2.98333
• Sterimol/B2: 3.12562
• Sterimol/B3: 3.33649
• Sterimol/B4: 3.50052
• Sterimol/L: 11.0397

Surface and Volume Properties

• Accessible surface: 326.59
• Positive charged surface: 184.386
• Negative charged surface: 142.204
• Volume: 122
• Hydrophobic surface: 67.901
• Hydrophilic surface: 258.689

Pharmacophoric Properties

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