PUBCHEM-ZINC03645147

MMsINC code: MMs03032610

• Type: Neutral
• Formula: C₁₁H₁₈FNO₈
• SMILES: FCC(O)C(O)C(O)C(NC(=O)C)C(O)CC(=O)C(O)=O
• InChI: InChI=1/C11H18FNO8/c1-4(14)13-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-12/h5,7-10,15,17-19H,2-3H2,1H3,(H,13,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1

Potential Energy
Epot(MMFF94)=85.55 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 311.262 g/mol
• logS: 0.50689
• SlogP: -3.052
• Reactive groups: 1

Topological Properties

• Globularity: 0.0972541
• Sterimol/B1: 2.2229
• Sterimol/B2: 3.2714
• Sterimol/B3: 3.57951
• Sterimol/B4: 7.60293
• Sterimol/L: 15.9628

Surface and Volume Properties

• Accessible surface: 511.266
• Positive charged surface: 298.666
• Negative charged surface: 212.599
• Volume: 255.625
• Hydrophobic surface: 180.131
• Hydrophilic surface: 331.135

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 0