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| SMILES: | O(C(=O)C)C1CC2CCC3C4CCC(/C(=C\C#N)/COC(=O)C)C4(CCC3C2(CC1)C) C |
| InChI: | InChI=1/C27H39NO4/c1-17(29)31-16-19(11-14-28)23-7-8-24-22-6-5-20-15-21(32-18(2)30)9-12-26(20,3)25(22)10-13-27(23,24)4/h11,20-25H,5-10,12-13,15-16H2,1-4H3/b19-11+/t20-,21-,22+,23+,24-,25+,26-,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=181.54 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 441.612 g/mol | logS: -8.41852 | SlogP: 5.59008 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0828734 | Sterimol/B1: 2.51939 | Sterimol/B2: 2.95643 | Sterimol/B3: 5.39741 | |||
| Sterimol/B4: 8.43332 | Sterimol/L: 19.5115 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 713.449 | Positive charged surface: 473.872 | Negative charged surface: 239.577 | Volume: 447.625 | |||
| Hydrophobic surface: 525.852 | Hydrophilic surface: 187.597 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | 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.