APOLLO-ZINC02527709

MMsINC code: MMs00052881

• Type: Neutral
• Formula: C₇H₃F₂NO₄
• SMILES: Fc1cc(F)c([N+](=O)[O-])cc1C(O)=O
• InChI: InChI=1/C7H3F2NO4/c8-4-2-5(9)6(10(13)14)1-3(4)7(11)12/h1-2H,(H,11,12)

Potential Energy
Epot(MMFF94)=31.2252 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 203.1 g/mol
• logS: -2.73447
• SlogP: 1.5712
• Reactive groups: 0

Topological Properties

• Globularity: 3.01882e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09795
• Sterimol/B3: 3.66599
• Sterimol/B4: 5.2153
• Sterimol/L: 10.3867

Surface and Volume Properties

• Accessible surface: 329.497
• Positive charged surface: 123.828
• Negative charged surface: 205.668
• Volume: 142
• Hydrophobic surface: 156.635
• Hydrophilic surface: 172.862

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