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| SMILES: | OC1CC2CCC3C4CCC(\N=C/c5ccccc5)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C26H37NO/c1-25-14-12-20(28)16-19(25)8-9-21-22-10-11-24(26(22,2)15-13-23(21)25)27-17-18-6-4-3-5-7-18/h3-7,17,19-24,28H,8-16H2,1-2H3/b27-17-/t19-,20-,21-,22+,23-,24-,25+,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=202.749 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.588 g/mol | logS: -6.75018 | SlogP: 5.8777 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.113675 | Sterimol/B1: 2.12395 | Sterimol/B2: 3.0388 | Sterimol/B3: 5.00178 | |||
| Sterimol/B4: 7.44142 | Sterimol/L: 17.4622 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 608.969 | Positive charged surface: 440.305 | Negative charged surface: 168.664 | Volume: 398.875 | |||
| Hydrophobic surface: 518.23 | Hydrophilic surface: 90.739 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.