PUBCHEM-ZINC06580573

MMsINC code: MMs03807129

• Type: Neutral
• Formula: C₁₅H₁₉F₃N₃O₄P
• SMILES: P(O)(=O)(N1CCCC1C(=O)N)C(NC(=O)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1/C15H19F3N3O4P/c16-15(17,18)14(23)20-12(9-10-5-2-1-3-6-10)26(24,25)21-8-4-7-11(21)13(19)22/h1-3,5-6,11-12H,4,7-9H2,(H2,19,22)(H,20,23)(H,24,25)/t11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=90.0881 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.302 g/mol
• logS: -2.58111
• SlogP: 0.71847
• Reactive groups: 0

Topological Properties

• Globularity: 0.243539
• Sterimol/B1: 2.76688
• Sterimol/B2: 4.15803
• Sterimol/B3: 4.35737
• Sterimol/B4: 8.55351
• Sterimol/L: 12.5956

Surface and Volume Properties

• Accessible surface: 556.265
• Positive charged surface: 303.149
• Negative charged surface: 253.116
• Volume: 318.375
• Hydrophobic surface: 310.188
• Hydrophilic surface: 246.077

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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