NCID-ZINC04545927

MMsINC code: MMs02391114

• Type: Neutral
• Formula: C₆H₁₃O₉P
• SMILES: P(OCC(O)C(O)C(O)C(O)C=O)(O)(O)=O
• InChI: InChI=1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5-,6+/m1/s1

Potential Energy
Epot(MMFF94)=-1.79295 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 260.135 g/mol
• logS: 1.60203
• SlogP: -4.332
• Reactive groups: 1

Topological Properties

• Globularity: 0.0559742
• Sterimol/B1: 2.82616
• Sterimol/B2: 3.228
• Sterimol/B3: 3.42361
• Sterimol/B4: 3.5892
• Sterimol/L: 14.6766

Surface and Volume Properties

• Accessible surface: 433.162
• Positive charged surface: 257.85
• Negative charged surface: 175.312
• Volume: 195
• Hydrophobic surface: 91.925
• Hydrophilic surface: 341.237

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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