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| SMILES: | O(C(C(=O)NC1CCCc2c1cccc2)C)C(=O)Cc1ccc(cc1)-c1ccccc1 |
| InChI: | InChI=1/C27H27NO3/c1-19(27(30)28-25-13-7-11-23-10-5-6-12-24(23)25)31-26(29)18-20-14-16-22(17-15-20)21-8-3-2-4-9-21/h2-6,8-10,12,14-17,19,25H,7,11,13,18H2,1H3,(H,28,30)/t19-,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=112.843 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.517 g/mol | logS: -7.423 | SlogP: 5.11704 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0352564 | Sterimol/B1: 2.16804 | Sterimol/B2: 2.96966 | Sterimol/B3: 4.6509 | |||
| Sterimol/B4: 9.04114 | Sterimol/L: 21.8014 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 741.501 | Positive charged surface: 432.45 | Negative charged surface: 298.236 | Volume: 416.75 | |||
| Hydrophobic surface: 665.463 | Hydrophilic surface: 76.038 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.