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| SMILES: | O1CCN(CC1)C(CNC(=O)C(=O)NCCC=1CCCCC=1)c1cc2OCOc2cc1 |
| InChI: | InChI=1/C23H31N3O5/c27-22(24-9-8-17-4-2-1-3-5-17)23(28)25-15-19(26-10-12-29-13-11-26)18-6-7-20-21(14-18)31-16-30-20/h4,6-7,14,19H,1-3,5,8-13,15-16H2,(H,24,27)(H,25,28)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=131.119 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.517 g/mol | logS: -3.8154 | SlogP: 2.007 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0390488 | Sterimol/B1: 2.65217 | Sterimol/B2: 2.97553 | Sterimol/B3: 4.71872 | |||
| Sterimol/B4: 6.54006 | Sterimol/L: 22.8768 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 738.076 | Positive charged surface: 556.139 | Negative charged surface: 181.937 | Volume: 412.375 | |||
| Hydrophobic surface: 558.922 | Hydrophilic surface: 179.154 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
