NCID-ZINC01670249

MMsINC code: MMs02306303

• Type: Neutral
• Formula: C₁₂H₁₁FN₂O₇
• SMILES: Fc1cc(ccc1[N+](=O)[O-])C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C12H11FN2O7/c13-7-5-6(1-3-9(7)15(21)22)11(18)14-8(12(19)20)2-4-10(16)17/h1,3,5,8H,2,4H2,(H,14,18)(H,16,17)(H,19,20)/t8-/m0/s1

Potential Energy
Epot(MMFF94)=51.2458 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.225 g/mol
• logS: -2.69159
• SlogP: 0.7817
• Reactive groups: 0

Topological Properties

• Globularity: 0.0781715
• Sterimol/B1: 2.22583
• Sterimol/B2: 4.15558
• Sterimol/B3: 4.3361
• Sterimol/B4: 6.25221
• Sterimol/L: 14.8575

Surface and Volume Properties

• Accessible surface: 507.291
• Positive charged surface: 237.06
• Negative charged surface: 270.231
• Volume: 247.5
• Hydrophobic surface: 210.436
• Hydrophilic surface: 296.855

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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