PUBCHEM-ZINC05178478

MMsINC code: MMs03220897

• Type: Neutral
• Formula: C₈H₁₃O₉P
• SMILES: P(O)(O)(=O)C(CCC(O)=O)(CCC(O)=O)C(O)=O
• InChI: InChI=1/C8H13O9P/c9-5(10)1-3-8(7(13)14,18(15,16)17)4-2-6(11)12/h1-4H2,(H,9,10)(H,11,12)(H,13,14)(H2,15,16,17)

Potential Energy
Epot(MMFF94)=-40.8119 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 284.157 g/mol
• logS: 0.92408
• SlogP: -1.3531
• Reactive groups: 0

Topological Properties

• Globularity: 0.251288
• Sterimol/B1: 3.20131
• Sterimol/B2: 3.84348
• Sterimol/B3: 4.55669
• Sterimol/B4: 6.07132
• Sterimol/L: 12.6348

Surface and Volume Properties

• Accessible surface: 439.385
• Positive charged surface: 247.15
• Negative charged surface: 192.235
• Volume: 215.375
• Hydrophobic surface: 70.5283
• Hydrophilic surface: 368.8567

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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