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| SMILES: | O=C1CCC(\C=C\C(O)CCCCC)C1CCCCCCC(=O)NC(C(C)C)C(=O)[O-] |
| InChI: | InChI=1/C25H43NO5/c1-4-5-8-11-20(27)16-14-19-15-17-22(28)21(19)12-9-6-7-10-13-23(29)26-24(18(2)3)25(30)31/h14,16,18-21,24,27H,4-13,15,17H2,1-3H3,(H,26,29)(H,30,31)/p-1/b16-14+/t19-,20-,21+,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=36.4804 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 436.613 g/mol | logS: -5.03603 | SlogP: 3.3104 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0179457 | Sterimol/B1: 2.41485 | Sterimol/B2: 2.73118 | Sterimol/B3: 4.09706 | |||
| Sterimol/B4: 11.7395 | Sterimol/L: 25.2478 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 867.841 | Positive charged surface: 629.931 | Negative charged surface: 237.91 | Volume: 466.125 | |||
| Hydrophobic surface: 622.59 | Hydrophilic surface: 245.251 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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 | ||||
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