IFLAB-ZINC04305766

MMsINC code: MMs02038574

• Type: Neutral
• Formula: C₁₆H₂₁NO₈
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1ccccc1C(OC)=O
• InChI: InChI=1/C16H21NO8/c1-8(19)17-12-14(21)13(20)11(7-18)25-16(12)24-10-6-4-3-5-9(10)15(22)23-2/h3-6,11-14,16,18,20-21H,7H2,1-2H3,(H,17,19)/t11-,12-,13+,14-,16-/m0/s1

Potential Energy
Epot(MMFF94)=127.248 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.343 g/mol
• logS: -1.56151
• SlogP: -1.2043
• Reactive groups: 0

Topological Properties

• Globularity: 0.157459
• Sterimol/B1: 2.38291
• Sterimol/B2: 2.48242
• Sterimol/B3: 5.36856
• Sterimol/B4: 9.73563
• Sterimol/L: 14.0177

Surface and Volume Properties

• Accessible surface: 578.703
• Positive charged surface: 426.444
• Negative charged surface: 152.259
• Volume: 316.75
• Hydrophobic surface: 397.922
• Hydrophilic surface: 180.781

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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