PUBCHEM-ZINC06090962

MMsINC code: MMs03536921

• Type: Neutral
• Formula: C₁₀H₁₂F₃N₂O₈P
• SMILES: P(OCC1OC(N2C=C(C(F)(F)F)C(=O)NC2=O)CC1O)(O)(O)=O
• InChI: InChI=1/C10H12F3N2O8P/c11-10(12,13)4-2-15(9(18)14-8(4)17)7-1-5(16)6(23-7)3-22-24(19,20)21/h2,5-7,16H,1,3H2,(H,14,17,18)(H2,19,20,21)/t5-,6+,7+/m0/s1

Potential Energy
Epot(MMFF94)=-61.6695 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.18 g/mol
• logS: -1.15612
• SlogP: -1.0807
• Reactive groups: 0

Topological Properties

• Globularity: 0.117607
• Sterimol/B1: 2.71098
• Sterimol/B2: 4.22395
• Sterimol/B3: 4.87067
• Sterimol/B4: 5.57926
• Sterimol/L: 15.4459

Surface and Volume Properties

• Accessible surface: 530.046
• Positive charged surface: 256.424
• Negative charged surface: 273.622
• Volume: 258.875
• Hydrophobic surface: 126.876
• Hydrophilic surface: 403.17

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