PUBCHEM-ZINC05112750

MMsINC code: MMs03201165

• Type: Neutral
• Formula: C₆H₉O₁₀P
• SMILES: P(OC(CC(O)=O)(CC(O)=O)C(O)=O)(O)(O)=O
• InChI: InChI=1/C6H9O10P/c7-3(8)1-6(5(11)12,2-4(9)10)16-17(13,14)15/h1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)

Potential Energy
Epot(MMFF94)=-60.5717 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 272.102 g/mol
• logS: 1.07306
• SlogP: -2.2017
• Reactive groups: 0

Topological Properties

• Globularity: 0.239455
• Sterimol/B1: 2.16358
• Sterimol/B2: 4.52349
• Sterimol/B3: 4.74737
• Sterimol/B4: 5.90535
• Sterimol/L: 11.5241

Surface and Volume Properties

• Accessible surface: 398.58
• Positive charged surface: 208.468
• Negative charged surface: 190.111
• Volume: 186
• Hydrophobic surface: 52.2555
• Hydrophilic surface: 346.3245

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 10
• 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