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| SMILES: | OC1C2(C(CC1=C)CC(CC2O)C)CCCNC(=O)CCOCc1ccccc1 |
| InChI: | InChI=1/C24H35NO4/c1-17-13-20-15-18(2)23(28)24(20,21(26)14-17)10-6-11-25-22(27)9-12-29-16-19-7-4-3-5-8-19/h3-5,7-8,17,20-21,23,26,28H,2,6,9-16H2,1H3,(H,25,27)/t17-,20+,21-,23-,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=118.766 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.547 g/mol | logS: -3.70065 | SlogP: 3.4703 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0436203 | Sterimol/B1: 2.39455 | Sterimol/B2: 3.46178 | Sterimol/B3: 4.49918 | |||
| Sterimol/B4: 8.27062 | Sterimol/L: 21.6518 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 725.252 | Positive charged surface: 515.864 | Negative charged surface: 209.388 | Volume: 410.25 | |||
| Hydrophobic surface: 565.49 | Hydrophilic surface: 159.762 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.