PUBCHEM-ZINC06692568

MMsINC code: MMs03840197

• Type: Neutral
• Formula: C₁₆H₂₃NO₆
• SMILES: O1C(CO)C(O)C(OC)C(NC(=O)C)C1OCc1ccccc1
• InChI: InChI=1/C16H23NO6/c1-10(19)17-13-15(21-2)14(20)12(8-18)23-16(13)22-9-11-6-4-3-5-7-11/h3-7,12-16,18,20H,8-9H2,1-2H3,(H,17,19)/t12-,13+,14+,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=95.3162 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 325.361 g/mol
• logS: -1.59078
• SlogP: 0.0674
• Reactive groups: 0

Topological Properties

• Globularity: 0.185407
• Sterimol/B1: 2.157
• Sterimol/B2: 2.55305
• Sterimol/B3: 6.2739
• Sterimol/B4: 9.45105
• Sterimol/L: 15.2237

Surface and Volume Properties

• Accessible surface: 598.151
• Positive charged surface: 430.524
• Negative charged surface: 167.627
• Volume: 310.75
• Hydrophobic surface: 476.061
• Hydrophilic surface: 122.09

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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