MICROSOURCE-ZINC03977739

MMsINC code: MMs02188319

• Type: Neutral
• Formula: C₉H₁₁FN₂O₆
• SMILES: FC=1N(C2OC(CO)C(O)C2O)C(=O)NC(=O)C=1
• InChI: InChI=1/C9H11FN2O6/c10-4-1-5(14)11-9(17)12(4)8-7(16)6(15)3(2-13)18-8/h1,3,6-8,13,15-16H,2H2,(H,11,14,17)/t3-,6-,7-,8-/m1/s1

Potential Energy
Epot(MMFF94)=24.3442 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 262.193 g/mol
• logS: -0.5501
• SlogP: -2.103
• Reactive groups: 0

Topological Properties

• Globularity: 0.13569
• Sterimol/B1: 2.28226
• Sterimol/B2: 3.10033
• Sterimol/B3: 4.30762
• Sterimol/B4: 5.61035
• Sterimol/L: 12.3195

Surface and Volume Properties

• Accessible surface: 415.844
• Positive charged surface: 260.888
• Negative charged surface: 154.956
• Volume: 200.75
• Hydrophobic surface: 139
• Hydrophilic surface: 276.844

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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