IBS-ZINC05561989

MMsINC code: MMs01956104

• Type: Neutral
• Formula: C₈H₁₄NO₆P₂+
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)C[n+]1ccccc1C
• InChI: InChI=1/C8H13NO6P2/c1-7-4-2-3-5-9(7)6-8(16(10,11)12)17(13,14)15/h2-5,8H,6H2,1H3,(H3-,10,11,12,13,14,15)/p+1

Potential Energy
Epot(MMFF94)=-69.613 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 282.149 g/mol
• logS: 1.14856
• SlogP: -1.90998
• Reactive groups: 0

Topological Properties

• Globularity: 0.215151
• Sterimol/B1: 2.2374
• Sterimol/B2: 2.84675
• Sterimol/B3: 4.09276
• Sterimol/B4: 6.55392
• Sterimol/L: 12.0444

Surface and Volume Properties

• Accessible surface: 427.825
• Positive charged surface: 244.233
• Negative charged surface: 183.592
• Volume: 221.25
• Hydrophobic surface: 195.071
• Hydrophilic surface: 232.754

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 1
• 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