ANALYTICONDISCOVERY-ZINC04236334

MMsINC code: MMs00032148

• Type: Neutral
• Formula: C₁₆H₂₅NO₈
• SMILES: O1C2C(OCC2OCC(OC)=O)C(NC(=O)CC(CC(O)=O)(C)C)C1
• InChI: InChI=1/C16H25NO8/c1-16(2,5-12(19)20)4-11(18)17-9-6-24-15-10(7-25-14(9)15)23-8-13(21)22-3/h9-10,14-15H,4-8H2,1-3H3,(H,17,18)(H,19,20)/t9-,10+,14+,15+/m0/s1

Potential Energy
Epot(MMFF94)=125.033 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.375 g/mol
• logS: -1.88877
• SlogP: -0.282
• Reactive groups: 1

Topological Properties

• Globularity: 0.0351826
• Sterimol/B1: 1.99733
• Sterimol/B2: 3.25283
• Sterimol/B3: 3.58645
• Sterimol/B4: 5.47857
• Sterimol/L: 22.1884

Surface and Volume Properties

• Accessible surface: 631.222
• Positive charged surface: 484.577
• Negative charged surface: 146.645
• Volume: 325.125
• Hydrophobic surface: 410.162
• Hydrophilic surface: 221.06

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1