SPECS-ZINC04657020

MMsINC code: MMs03941562

• 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)=23.6097 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: 0.034075
• Sterimol/B1: 2.53967
• Sterimol/B2: 4.66087
• Sterimol/B3: 4.96246
• Sterimol/B4: 7.32407
• Sterimol/L: 22.3699

Surface and Volume Properties

• Accessible surface: 746.635
• Positive charged surface: 570.252
• Negative charged surface: 176.383
• Volume: 417.125
• Hydrophobic surface: 534.058
• Hydrophilic surface: 212.577

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