SPECS-ZINC04657019

MMsINC code: MMs03941560

• Type: Neutral
• Formula: C₂₂H₃₆N₂O₆
• SMILES: OC(=O)C1CCCCC1C(=O)NCCCCCCNC(=O)C1CCCCC1C(O)=O
• InChI: InChI=1/C22H36N2O6/c25-19(15-9-3-5-11-17(15)21(27)28)23-13-7-1-2-8-14-24-20(26)16-10-4-6-12-18(16)22(29)30/h15-18H,1-14H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/t15-,16-,17+,18+/m1/s1

Potential Energy
Epot(MMFF94)=32.0871 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.538 g/mol
• logS: -2.926
• SlogP: 2.5612
• Reactive groups: 0

Topological Properties

• Globularity: 0.0358204
• Sterimol/B1: 2.37485
• Sterimol/B2: 3.01646
• Sterimol/B3: 4.7325
• Sterimol/B4: 6.27076
• Sterimol/L: 21.696

Surface and Volume Properties

• Accessible surface: 743.587
• Positive charged surface: 566.175
• Negative charged surface: 177.412
• Volume: 413.75
• Hydrophobic surface: 538.312
• Hydrophilic surface: 205.275

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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