PUBCHEM-ZINC05160472

MMsINC code: MMs03216096

• Type: Neutral
• Formula: C₁₁H₁₉F₂NO₈
• SMILES: FC(C(O)C(NC(=O)C)C(O)C(O)C(O)CO)C(F)C(O)=O
• InChI: InChI=1/C11H19F2NO8/c1-3(16)14-7(10(20)8(18)4(17)2-15)9(19)5(12)6(13)11(21)22/h4-10,15,17-20H,2H2,1H3,(H,14,16)(H,21,22)/t4-,5-,6+,7+,8-,9-,10+/m1/s1

Potential Energy
Epot(MMFF94)=97.3878 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 331.268 g/mol
• logS: 0.59901
• SlogP: -2.4724
• Reactive groups: 1

Topological Properties

• Globularity: 0.0773247
• Sterimol/B1: 2.08435
• Sterimol/B2: 3.37805
• Sterimol/B3: 3.61311
• Sterimol/B4: 7.60274
• Sterimol/L: 16.3729

Surface and Volume Properties

• Accessible surface: 514.709
• Positive charged surface: 311.845
• Negative charged surface: 202.865
• Volume: 265.875
• Hydrophobic surface: 181.266
• Hydrophilic surface: 333.443

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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