SIAL-ZINC04556617

MMsINC code: MMs03922707

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=-40.3874 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: 0.0899521
• Sterimol/B1: 3.40582
• Sterimol/B2: 3.50233
• Sterimol/B3: 5.1572
• Sterimol/B4: 6.44238
• Sterimol/L: 13.2566

Surface and Volume Properties

• Accessible surface: 526.143
• Positive charged surface: 254.658
• Negative charged surface: 271.485
• Volume: 264.625
• Hydrophobic surface: 212.195
• Hydrophilic surface: 313.948

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