ENAMINE-ZINC03489585

MMsINC code: MMs01470457

• Type: Neutral
• Formula: C₁₈H₂₂F₃NO₃
• SMILES: FC(F)(F)c1cc(ccc1)CC(OCC(=O)NC1CCCCC1C)=O
• InChI: InChI=1/C18H22F3NO3/c1-12-5-2-3-8-15(12)22-16(23)11-25-17(24)10-13-6-4-7-14(9-13)18(19,20)21/h4,6-7,9,12,15H,2-3,5,8,10-11H2,1H3,(H,22,23)/t12-,15+/m0/s1

Potential Energy
Epot(MMFF94)=67.8832 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.372 g/mol
• logS: -4.73011
• SlogP: 3.79747
• Reactive groups: 1

Topological Properties

• Globularity: 0.0521741
• Sterimol/B1: 2.16897
• Sterimol/B2: 2.84136
• Sterimol/B3: 4.38049
• Sterimol/B4: 6.72993
• Sterimol/L: 17.6475

Surface and Volume Properties

• Accessible surface: 621.051
• Positive charged surface: 361.412
• Negative charged surface: 259.64
• Volume: 322.125
• Hydrophobic surface: 428.103
• Hydrophilic surface: 192.948

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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