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| SMILES: | O=C(NC1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C)C |
| InChI: | InChI=1/C29H49NO/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(30-21(4)31)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3,(H,30,31)/t20-,23-,24+,25+,26-,27+,28-,29+/m0/s1 |
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Potential Energy Epot(MMFF94)=164.264 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.717 g/mol | logS: -10.7194 | SlogP: 7.5325 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0528224 | Sterimol/B1: 3.04982 | Sterimol/B2: 4.20979 | Sterimol/B3: 4.41887 | |||
| Sterimol/B4: 7.35553 | Sterimol/L: 20.2655 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 731.749 | Positive charged surface: 537.718 | Negative charged surface: 194.03 | Volume: 474.25 | |||
| Hydrophobic surface: 592.104 | Hydrophilic surface: 139.645 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.