PUBCHEM-ZINC05131994

MMsINC code: MMs03206936

• Type: Neutral
• Formula: C₆H₁₃O₁₀P
• SMILES: P(OCC(O)(C(O)C(O)CO)C(O)=O)(O)(O)=O
• InChI: InChI=1/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/t3-,4+,6-/m1/s1

Potential Energy
Epot(MMFF94)=-4.89778 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 276.134 g/mol
• logS: 1.63874
• SlogP: -4.4447
• Reactive groups: 0

Topological Properties

• Globularity: 0.105857
• Sterimol/B1: 2.85827
• Sterimol/B2: 3.25367
• Sterimol/B3: 4.29503
• Sterimol/B4: 4.72391
• Sterimol/L: 14.2448

Surface and Volume Properties

• Accessible surface: 435.024
• Positive charged surface: 257.923
• Negative charged surface: 177.101
• Volume: 201.375
• Hydrophobic surface: 85.3216
• Hydrophilic surface: 349.7024

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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