PUBCHEM-ZINC01533832

MMsINC code: MMs02813839

• Type: Neutral
• Formula: C₈H₁₂O₈P₂
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)(Oc1ccc(O)cc1)C
• InChI: InChI=1/C8H12O8P2/c1-8(17(10,11)12,18(13,14)15)16-7-4-2-6(9)3-5-7/h2-5,9H,1H3,(H2,10,11,12)(H2,13,14,15)

Potential Energy
Epot(MMFF94)=42.8953 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 298.124 g/mol
• logS: -0.1734
• SlogP: -1.3403
• Reactive groups: 0

Topological Properties

• Globularity: 0.163871
• Sterimol/B1: 2.20493
• Sterimol/B2: 4.00327
• Sterimol/B3: 4.53947
• Sterimol/B4: 5.62949
• Sterimol/L: 12.4781

Surface and Volume Properties

• Accessible surface: 438.958
• Positive charged surface: 237.281
• Negative charged surface: 201.677
• Volume: 216
• Hydrophobic surface: 148.234
• Hydrophilic surface: 290.724

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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