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| SMILES: | O=C1CCC(\C=C\C(O)CCCCC)C1CCCCCCC(=O)NCCC[NH+](C)C |
| InChI: | InChI=1/C25H46N2O3/c1-4-5-8-12-22(28)17-15-21-16-18-24(29)23(21)13-9-6-7-10-14-25(30)26-19-11-20-27(2)3/h15,17,21-23,28H,4-14,16,18-20H2,1-3H3,(H,26,30)/p+1/b17-15+/t21-,22-,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=16.9032 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.662 g/mol | logS: -4.12426 | SlogP: 3.0705 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0170179 | Sterimol/B1: 2.43083 | Sterimol/B2: 3.00466 | Sterimol/B3: 4.16769 | |||
| Sterimol/B4: 11.8736 | Sterimol/L: 28.4 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 907.542 | Positive charged surface: 750.055 | Negative charged surface: 157.487 | Volume: 479.5 | |||
| Hydrophobic surface: 697.083 | Hydrophilic surface: 210.459 | |||||
| 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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