ANALYTICONDISCOVERY-ZINC04236555

MMsINC code: MMs00032436

• Type: Neutral
• Formula: C₂₂H₃₈N₂O₆
• SMILES: O(C(=O)NCC)C1CCC2(C(CCC(O)C2CC(=O)N2CC(O)CC2)C1(CO)C)C
• InChI: InChI=1/C22H38N2O6/c1-4-23-20(29)30-18-7-9-21(2)15(11-19(28)24-10-8-14(26)12-24)16(27)5-6-17(21)22(18,3)13-25/h14-18,25-27H,4-13H2,1-3H3,(H,23,29)/t14-,15-,16-,17+,18-,21+,22+/m1/s1

Potential Energy
Epot(MMFF94)=178.324 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.554 g/mol
• logS: -1.9857
• SlogP: 1.2702
• Reactive groups: 0

Topological Properties

• Globularity: 0.0646933
• Sterimol/B1: 2.40024
• Sterimol/B2: 3.51916
• Sterimol/B3: 4.24118
• Sterimol/B4: 8.22144
• Sterimol/L: 20.6226

Surface and Volume Properties

• Accessible surface: 691.953
• Positive charged surface: 543.839
• Negative charged surface: 148.113
• Volume: 409.25
• Hydrophobic surface: 449.617
• Hydrophilic surface: 242.336

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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