MICROSOURCE-ZINC03977740

MMsINC code: MMs02188321

• 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)=23.0938 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: 0.181439
• Sterimol/B1: 2.30495
• Sterimol/B2: 2.78981
• Sterimol/B3: 4.34737
• Sterimol/B4: 6.06584
• Sterimol/L: 12.1261

Surface and Volume Properties

• Accessible surface: 411.755
• Positive charged surface: 261.437
• Negative charged surface: 150.318
• Volume: 201.375
• Hydrophobic surface: 138.806
• Hydrophilic surface: 272.949

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