NCID-ZINC05758371

MMsINC code: MMs02494658

• Type: Neutral
• Formula: C₁₀H₁₅FN₂O₆
• SMILES: FC1C(OC)N(C2OC(CO)C(O)C2)C(=O)NC1=O
• InChI: InChI=1/C10H15FN2O6/c1-18-9-7(11)8(16)12-10(17)13(9)6-2-4(15)5(3-14)19-6/h4-7,9,14-15H,2-3H2,1H3,(H,12,16,17)/t4-,5-,6-,7+,9+/m0/s1

Potential Energy
Epot(MMFF94)=20.3683 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 278.236 g/mol
• logS: -0.35045
• SlogP: -1.2631
• Reactive groups: 0

Topological Properties

• Globularity: 0.184542
• Sterimol/B1: 2.55581
• Sterimol/B2: 2.71933
• Sterimol/B3: 5.00797
• Sterimol/B4: 5.60811
• Sterimol/L: 12.5162

Surface and Volume Properties

• Accessible surface: 438.007
• Positive charged surface: 307.169
• Negative charged surface: 130.838
• Volume: 224
• Hydrophobic surface: 190.527
• Hydrophilic surface: 247.48

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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