PUBCHEM-ZINC01529546

MMsINC code: MMs02812922

• Type: Neutral
• Formula: C₆H₁₃O₉P
• SMILES: P(OCC(=O)C(O)C(O)C(O)CO)(O)(O)=O
• InChI: InChI=1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5+,6+/m0/s1

Potential Energy
Epot(MMFF94)=-9.13101 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 260.135 g/mol
• logS: 1.30323
• SlogP: -4.3304
• Reactive groups: 1

Topological Properties

• Globularity: 0.0755625
• Sterimol/B1: 2.74664
• Sterimol/B2: 3.04344
• Sterimol/B3: 3.32876
• Sterimol/B4: 5.17406
• Sterimol/L: 14.4572

Surface and Volume Properties

• Accessible surface: 435.492
• Positive charged surface: 258.48
• Negative charged surface: 177.011
• Volume: 194.25
• Hydrophobic surface: 106.37
• Hydrophilic surface: 329.122

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• 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