NCID-ZINC03869602

MMsINC code: MMs02381210

• Type: Ionized
• Formula: C₆H₁₀O₁₀P-3
• SMILES: P(OCC(O)C(O)C(O)C(O)C(=O)[O-])(=O)([O-])[O-]
• InChI: InChI=1/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3-,4-,5-/m0/s1

Potential Energy
Epot(MMFF94)=32.8357 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 273.11 g/mol
• logS: 1.23525
• SlogP: -7.045
• Reactive groups: 0

Topological Properties

• Globularity: 0.0569232
• Sterimol/B1: 2.73639
• Sterimol/B2: 3.37003
• Sterimol/B3: 3.46509
• Sterimol/B4: 3.74393
• Sterimol/L: 14.4167

Surface and Volume Properties

• Accessible surface: 412.647
• Positive charged surface: 171.672
• Negative charged surface: 240.976
• Volume: 189.125
• Hydrophobic surface: 88.9967
• Hydrophilic surface: 323.6503

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 5
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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