PUBCHEM-ZINC01464263

MMsINC code: MMs02809586

• Type: Neutral
• Formula: C₁₈H₂₅NO₆
• SMILES: O1C2C(OC(OC2)(C)C)C(O)C(NC(=O)C)C1OCc1ccccc1
• InChI: InChI=1/C18H25NO6/c1-11(20)19-14-15(21)16-13(10-23-18(2,3)25-16)24-17(14)22-9-12-7-5-4-6-8-12/h4-8,13-17,21H,9-10H2,1-3H3,(H,19,20)/t13-,14+,15+,16-,17-/m1/s1

Potential Energy
Epot(MMFF94)=95.644 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.399 g/mol
• logS: -2.79518
• SlogP: 1.2116
• Reactive groups: 0

Topological Properties

• Globularity: 0.140857
• Sterimol/B1: 2.25284
• Sterimol/B2: 3.63675
• Sterimol/B3: 5.56748
• Sterimol/B4: 7.77248
• Sterimol/L: 16.9157

Surface and Volume Properties

• Accessible surface: 609.661
• Positive charged surface: 421.483
• Negative charged surface: 188.178
• Volume: 334.25
• Hydrophobic surface: 475.256
• Hydrophilic surface: 134.405

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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