NCID-ZINC05758040

MMsINC code: MMs02494333

• Type: Neutral
• Formula: C₉H₁₃FN₂O₁₁P₂
• SMILES: P(OC1CC(OC1COP(O)(O)=O)N1C=C(F)C(=O)NC1=O)(O)(O)=O
• InChI: InChI=1/C9H13FN2O11P2/c10-4-2-12(9(14)11-8(4)13)7-1-5(23-25(18,19)20)6(22-7)3-21-24(15,16)17/h2,5-7H,1,3H2,(H,11,13,14)(H2,15,16,17)(H2,18,19,20)/t5-,6+,7-/m1/s1

Potential Energy
Epot(MMFF94)=-113.935 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.152 g/mol
• logS: -0.24036
• SlogP: -2.9802
• Reactive groups: 0

Topological Properties

• Globularity: 0.136729
• Sterimol/B1: 2.56078
• Sterimol/B2: 5.00001
• Sterimol/B3: 5.89148
• Sterimol/B4: 6.59519
• Sterimol/L: 14.1905

Surface and Volume Properties

• Accessible surface: 563.831
• Positive charged surface: 277.894
• Negative charged surface: 285.937
• Volume: 277.75
• Hydrophobic surface: 160.459
• Hydrophilic surface: 403.372

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 11
• 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: 1
• Oprea's lead like rule: 1