PUBCHEM-ZINC01529168

MMsINC code: MMs02812838

• Type: Neutral
• Formula: C₆H₁₁O₉P
• SMILES: P(OCC(O)C(O)CC(=O)C(O)=O)(O)(O)=O
• InChI: InChI=1/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/t3-,5+/m1/s1

Potential Energy
Epot(MMFF94)=-26.3872 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 258.119 g/mol
• logS: 1.02039
• SlogP: -3.2089
• Reactive groups: 0

Topological Properties

• Globularity: 0.058686
• Sterimol/B1: 2.54749
• Sterimol/B2: 3.21398
• Sterimol/B3: 3.56105
• Sterimol/B4: 3.76182
• Sterimol/L: 15.5103

Surface and Volume Properties

• Accessible surface: 437.824
• Positive charged surface: 240.484
• Negative charged surface: 197.34
• Volume: 190
• Hydrophobic surface: 74.6306
• Hydrophilic surface: 363.1934

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1