PUBCHEM-ZINC05975496

MMsINC code: MMs03470994

• Type: Neutral
• Formula: C₅H₁₁O₉P
• SMILES: P(OCC(O)C(O)C(O)C(O)=O)(O)(O)=O
• InChI: InChI=1/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/t2-,3+,4-/m0/s1

Potential Energy
Epot(MMFF94)=-22.2748 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 246.108 g/mol
• logS: 1.4362
• SlogP: -3.8072
• Reactive groups: 0

Topological Properties

• Globularity: 0.0815392
• Sterimol/B1: 2.95881
• Sterimol/B2: 3.24173
• Sterimol/B3: 3.35595
• Sterimol/B4: 3.71421
• Sterimol/L: 13.4464

Surface and Volume Properties

• Accessible surface: 406.605
• Positive charged surface: 228.097
• Negative charged surface: 178.508
• Volume: 178.5
• Hydrophobic surface: 72.6875
• Hydrophilic surface: 333.9175

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