SIAL-ZINC04556618

MMsINC code: MMs03922709

• Type: Neutral
• Formula: C₉H₁₂IN₂O₈P
• SMILES: IC1=CN(C2OC(COP(O)(O)=O)C(O)C2)C(=O)NC1=O
• InChI: InChI=1/C9H12IN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7-/m1/s1

Potential Energy
Epot(MMFF94)=-41.741 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 434.079 g/mol
• logS: -1.93736
• SlogP: -1.5615
• Reactive groups: 0

Topological Properties

• Globularity: 0.134592
• Sterimol/B1: 3.13131
• Sterimol/B2: 3.9751
• Sterimol/B3: 4.87967
• Sterimol/B4: 5.7495
• Sterimol/L: 15.3815

Surface and Volume Properties

• Accessible surface: 532.071
• Positive charged surface: 258.847
• Negative charged surface: 273.224
• Volume: 263.125
• Hydrophobic surface: 226.841
• Hydrophilic surface: 305.23

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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: 0
• Oprea's lead like rule: 1