PUBCHEM-ZINC05197077

MMsINC code: MMs03223194

• Type: Neutral
• Formula: C₁₅H₁₉NO₈
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1ccccc1C(O)=O
• InChI: InChI=1/C15H19NO8/c1-7(18)16-11-13(20)12(19)10(6-17)24-15(11)23-9-5-3-2-4-8(9)14(21)22/h2-5,10-13,15,17,19-20H,6H2,1H3,(H,16,18)(H,21,22)/t10-,11-,12+,13+,15-/m0/s1

Potential Energy
Epot(MMFF94)=111.902 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 341.316 g/mol
• logS: -1.14918
• SlogP: -1.2927
• Reactive groups: 0

Topological Properties

• Globularity: 0.164264
• Sterimol/B1: 2.11879
• Sterimol/B2: 2.91401
• Sterimol/B3: 4.14644
• Sterimol/B4: 9.68864
• Sterimol/L: 12.4171

Surface and Volume Properties

• Accessible surface: 539.909
• Positive charged surface: 376.539
• Negative charged surface: 163.37
• Volume: 296
• Hydrophobic surface: 311.784
• Hydrophilic surface: 228.125

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 0
• Oprea's lead like rule: 1