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| SMILES: | O=C1CCC(\C=C\C(O)CCCCC)C1CCCCCCC(=O)NCC[NH+](C)C |
| InChI: | InChI=1/C24H44N2O3/c1-4-5-8-11-21(27)16-14-20-15-17-23(28)22(20)12-9-6-7-10-13-24(29)25-18-19-26(2)3/h14,16,20-22,27H,4-13,15,17-19H2,1-3H3,(H,25,29)/p+1/b16-14+/t20-,21-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=25.7186 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.635 g/mol | logS: -3.92249 | SlogP: 2.6804 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0207053 | Sterimol/B1: 2.35923 | Sterimol/B2: 3.03533 | Sterimol/B3: 4.21603 | |||
| Sterimol/B4: 11.9795 | Sterimol/L: 26.1549 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 868.632 | Positive charged surface: 713.32 | Negative charged surface: 155.311 | Volume: 460.625 | |||
| Hydrophobic surface: 664.173 | Hydrophilic surface: 204.459 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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 | ||||
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