ENAMINE-ZINC02549623

MMsINC code: MMs01251798

• Type: Neutral
• Formula: C₁₀H₆F₄O₂
• SMILES: Fc1ccc(cc1)/C(/O)=C/C(=O)C(F)(F)F
• InChI: InChI=1/C10H6F4O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-5,15H/b8-5-

Potential Energy
Epot(MMFF94)=58.0509 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 234.148 g/mol
• logS: -3.24766
• SlogP: 3.2759
• Reactive groups: 1

Topological Properties

• Globularity: 0.0147812
• Sterimol/B1: 2.52224
• Sterimol/B2: 2.65858
• Sterimol/B3: 2.74815
• Sterimol/B4: 5.2708
• Sterimol/L: 12.6248

Surface and Volume Properties

• Accessible surface: 387.101
• Positive charged surface: 127.952
• Negative charged surface: 259.148
• Volume: 175.125
• Hydrophobic surface: 218.881
• Hydrophilic surface: 168.22

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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