PUBCHEM-ZINC06022533

MMsINC code: MMs03497832

• Type: Neutral
• Formula: C₁₅H₂₀FNO₆
• SMILES: Fc1ccccc1COC1OC(CO)C(O)C(O)C1NC(=O)C
• InChI: InChI=1/C15H20FNO6/c1-8(19)17-12-14(21)13(20)11(6-18)23-15(12)22-7-9-4-2-3-5-10(9)16/h2-5,11-15,18,20-21H,6-7H2,1H3,(H,17,19)/t11-,12-,13+,14+,15-/m0/s1

Potential Energy
Epot(MMFF94)=82.3831 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 329.324 g/mol
• logS: -1.54058
• SlogP: -0.4476
• Reactive groups: 0

Topological Properties

• Globularity: 0.101249
• Sterimol/B1: 2.33786
• Sterimol/B2: 2.9656
• Sterimol/B3: 3.93973
• Sterimol/B4: 9.87795
• Sterimol/L: 14.0129

Surface and Volume Properties

• Accessible surface: 549.508
• Positive charged surface: 366.428
• Negative charged surface: 183.08
• Volume: 289.375
• Hydrophobic surface: 386.54
• Hydrophilic surface: 162.968

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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