PUBCHEM-ZINC05733020

MMsINC code: MMs03364073

• Type: Neutral
• Formula: C₁₉H₃₂N₂O₈
• SMILES: O(C(=O)C)C1CCN(C(=O)C(NC(OC(C)(C)C)=O)C(C)C)C1C(O)CC(O)=O
• InChI: InChI=1/C19H32N2O8/c1-10(2)15(20-18(27)29-19(4,5)6)17(26)21-8-7-13(28-11(3)22)16(21)12(23)9-14(24)25/h10,12-13,15-16,23H,7-9H2,1-6H3,(H,20,27)(H,24,25)/t12-,13-,15+,16-/m1/s1

Potential Energy
Epot(MMFF94)=81.2054 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.471 g/mol
• logS: -2.06025
• SlogP: 0.9039
• Reactive groups: 0

Topological Properties

• Globularity: 0.0905556
• Sterimol/B1: 2.85087
• Sterimol/B2: 2.95157
• Sterimol/B3: 5.73778
• Sterimol/B4: 7.21631
• Sterimol/L: 17.9236

Surface and Volume Properties

• Accessible surface: 666.87
• Positive charged surface: 438.84
• Negative charged surface: 228.03
• Volume: 389.875
• Hydrophobic surface: 397.429
• Hydrophilic surface: 269.441

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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