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| SMILES: | Oc1ccccc1\C=N/C1CC2C3C(CCC2(C)C1=O)C1(C(CC(O)CC1)CC3)C |
| InChI: | InChI=1/C26H35NO3/c1-25-11-9-18(28)13-17(25)7-8-19-20(25)10-12-26(2)21(19)14-22(24(26)30)27-15-16-5-3-4-6-23(16)29/h3-6,15,17-22,28-29H,7-14H2,1-2H3/b27-15-/t17-,18+,19+,20-,21+,22-,25-,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=184.743 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.57 g/mol | logS: -6.19796 | SlogP: 4.7623 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102783 | Sterimol/B1: 2.29401 | Sterimol/B2: 4.28467 | Sterimol/B3: 4.86047 | |||
| Sterimol/B4: 6.06235 | Sterimol/L: 17.8374 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 640.664 | Positive charged surface: 452.071 | Negative charged surface: 188.593 | Volume: 410.25 | |||
| Hydrophobic surface: 475.008 | Hydrophilic surface: 165.656 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.