KEYORGANICS-ZINC01700673

MMsINC code: MMs02109826

• Type: Neutral
• Formula: C₃H₆F₃NO
• SMILES: FC(F)(F)C(O)CN
• InChI: InChI=1/C3H6F3NO/c4-3(5,6)2(8)1-7/h2,8H,1,7H2/t2-/m1/s1

Potential Energy
Epot(MMFF94)=31.7336 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.081 g/mol
• logS: -0.16235
• SlogP: 0.2882
• Reactive groups: 0

Topological Properties

• Globularity: 0.211461
• Sterimol/B1: 2.64262
• Sterimol/B2: 2.69564
• Sterimol/B3: 3.25537
• Sterimol/B4: 3.92315
• Sterimol/L: 8.38097

Surface and Volume Properties

• Accessible surface: 262.22
• Positive charged surface: 132.891
• Negative charged surface: 129.329
• Volume: 93.875
• Hydrophobic surface: 55.8822
• Hydrophilic surface: 206.3378

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1