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| SMILES: | O=C(NC1C2CCCCC2(C2C(C3CCC(C(CCCC(C)C)C)C3(CC2)C)C1)C)C |
| InChI: | InChI=1/C29H51NO/c1-19(2)10-9-11-20(3)23-13-14-24-22-18-27(30-21(4)31)26-12-7-8-16-28(26,5)25(22)15-17-29(23,24)6/h19-20,22-27H,7-18H2,1-6H3,(H,30,31)/t20-,22+,23+,24-,25-,26+,27-,28-,29-/m1/s1 |
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Potential Energy Epot(MMFF94)=168.046 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.733 g/mol | logS: -11.4417 | SlogP: 7.6124 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.190489 | Sterimol/B1: 4.10037 | Sterimol/B2: 4.15952 | Sterimol/B3: 4.8273 | |||
| Sterimol/B4: 7.48154 | Sterimol/L: 17.7981 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.88 | Positive charged surface: 524.547 | Negative charged surface: 182.333 | Volume: 476.125 | |||
| Hydrophobic surface: 586.152 | Hydrophilic surface: 120.728 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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.