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| SMILES: | O1C2CCC1C(CNC(=O)CNC(=O)CCCCCC)C2C\C=C\CCCC(=O)[O-] |
| InChI: | InChI=1/C23H38N2O5/c1-2-3-4-8-11-21(26)25-16-22(27)24-15-18-17(19-13-14-20(18)30-19)10-7-5-6-9-12-23(28)29/h5,7,17-20H,2-4,6,8-16H2,1H3,(H,24,27)(H,25,26)(H,28,29)/p-1/b7-5+/t17-,18+,19+,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=44.2438 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.558 g/mol | logS: -4.7522 | SlogP: 1.8493 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0208729 | Sterimol/B1: 3.18409 | Sterimol/B2: 3.84805 | Sterimol/B3: 4.15661 | |||
| Sterimol/B4: 5.79008 | Sterimol/L: 28.2637 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 824.905 | Positive charged surface: 594.925 | Negative charged surface: 229.98 | Volume: 431.875 | |||
| Hydrophobic surface: 567.125 | Hydrophilic surface: 257.78 | |||||
| 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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