PUBCHEM-ZINC02049264

MMsINC code: MMs02866130

• Type: Neutral
• Formula: C₂₁H₃₂N₂O₆
• SMILES: O(C(C)(C)C)c1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C21H32N2O6/c1-13(18(25)26)22-17(24)16(23-19(27)29-21(5,6)7)12-14-8-10-15(11-9-14)28-20(2,3)4/h8-11,13,16H,12H2,1-7H3,(H,22,24)(H,23,27)(H,25,26)/t13-,16-/m0/s1

Potential Energy
Epot(MMFF94)=152.39 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.495 g/mol
• logS: -4.17856
• SlogP: 2.88897
• Reactive groups: 0

Topological Properties

• Globularity: 0.0668356
• Sterimol/B1: 2.47454
• Sterimol/B2: 3.99778
• Sterimol/B3: 4.71445
• Sterimol/B4: 10.7089
• Sterimol/L: 16.7868

Surface and Volume Properties

• Accessible surface: 708.26
• Positive charged surface: 465.542
• Negative charged surface: 242.719
• Volume: 397.875
• Hydrophobic surface: 433.285
• Hydrophilic surface: 274.975

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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