NCID-ZINC04887589

MMsINC code: MMs02412917

• Type: Neutral
• Formula: C₆H₁₃O₉P
• SMILES: P(OCC(O)C(O)C(O)CC(O)=O)(O)(O)=O
• InChI: InChI=1/C6H13O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3-4,6-8,11H,1-2H2,(H,9,10)(H2,12,13,14)/t3-,4-,6-/m1/s1

Potential Energy
Epot(MMFF94)=-32.605 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 260.135 g/mol
• logS: 1.55428
• SlogP: -3.4171
• Reactive groups: 0

Topological Properties

• Globularity: 0.0685242
• Sterimol/B1: 2.46553
• Sterimol/B2: 3.31211
• Sterimol/B3: 3.3559
• Sterimol/B4: 3.76578
• Sterimol/L: 15.4368

Surface and Volume Properties

• Accessible surface: 441.383
• Positive charged surface: 254.719
• Negative charged surface: 186.664
• Volume: 194.875
• Hydrophobic surface: 90.3134
• Hydrophilic surface: 351.0696

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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