APOLLO-ZINC02580679

MMsINC code: MMs00055414

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

Potential Energy
Epot(MMFF94)=30.5477 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: 2.21414e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09837
• Sterimol/B3: 2.77998
• Sterimol/B4: 5.12077
• Sterimol/L: 11.2127

Surface and Volume Properties

• Accessible surface: 326.931
• Positive charged surface: 122.745
• Negative charged surface: 204.186
• Volume: 141.875
• Hydrophobic surface: 154.511
• Hydrophilic surface: 172.42

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