CHEMSTAR-ZINC04016592

MMsINC code: MMs01087600

• Type: Neutral
• Formula: C₂₁H₃₂N₂O₆
• SMILES: O(C(C)(C)C)C(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)C(O)C)C(C)C
• InChI: InChI=1/C21H32N2O6/c1-13(2)16(19(26)29-21(4,5)6)22-18(25)17(14(3)24)23-20(27)28-12-15-10-8-7-9-11-15/h7-11,13-14,16-17,24H,12H2,1-6H3,(H,22,25)(H,23,27)/t14-,16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=101.335 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.495 g/mol
• logS: -4.02562
• SlogP: 2.4111
• Reactive groups: 0

Topological Properties

• Globularity: 0.0843375
• Sterimol/B1: 2.51857
• Sterimol/B2: 2.53261
• Sterimol/B3: 6.5892
• Sterimol/B4: 6.70878
• Sterimol/L: 21.0679

Surface and Volume Properties

• Accessible surface: 713.761
• Positive charged surface: 470.991
• Negative charged surface: 242.77
• Volume: 401.25
• Hydrophobic surface: 498.328
• Hydrophilic surface: 215.433

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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