PUBCHEM-ZINC03807957

MMsINC code: MMs03076862

• Type: Neutral
• Formula: C₁₁H₁₆BrFN₂O₅
• SMILES: BrC1(C)C(OC)N(C2OC(CO)C(F)C2)C(=O)NC1=O
• InChI: InChI=1/C11H16BrFN2O5/c1-11(12)8(17)14-10(18)15(9(11)19-2)7-3-5(13)6(4-16)20-7/h5-7,9,16H,3-4H2,1-2H3,(H,14,17,18)/t5-,6+,7+,9-,11+/m0/s1

Potential Energy
Epot(MMFF94)=16.7924 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.16 g/mol
• logS: -1.97373
• SlogP: 0.9495
• Reactive groups: 0

Topological Properties

• Globularity: 0.189247
• Sterimol/B1: 3.78097
• Sterimol/B2: 4.05289
• Sterimol/B3: 4.12021
• Sterimol/B4: 4.77623
• Sterimol/L: 13.0245

Surface and Volume Properties

• Accessible surface: 481.245
• Positive charged surface: 291.939
• Negative charged surface: 189.306
• Volume: 263.375
• Hydrophobic surface: 220.278
• Hydrophilic surface: 260.967

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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