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| SMILES: | O(C)c1c(cccc1OC)\C=C\C(OCC(=O)NC1CCCC(C)C1C)=O |
| InChI: | InChI=1/C21H29NO5/c1-14-7-5-9-17(15(14)2)22-19(23)13-27-20(24)12-11-16-8-6-10-18(25-3)21(16)26-4/h6,8,10-12,14-15,17H,5,7,9,13H2,1-4H3,(H,22,23)/b12-11+/t14-,15-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=108.72 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.465 g/mol | logS: -4.73389 | SlogP: 3.2011 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0223185 | Sterimol/B1: 2.51802 | Sterimol/B2: 4.85749 | Sterimol/B3: 5.08769 | |||
| Sterimol/B4: 5.19676 | Sterimol/L: 22.7833 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.325 | Positive charged surface: 496.435 | Negative charged surface: 190.889 | Volume: 373.75 | |||
| Hydrophobic surface: 552.251 | Hydrophilic surface: 135.074 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.