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| SMILES: | O1C(C2C(CCC2C)C(C2OC(=O)CC3C2C(CC3)C)C1=O)C=1CCCC=1 |
| InChI: | InChI=1/C23H32O4/c1-12-7-9-15-11-17(24)26-22(18(12)15)20-16-10-8-13(2)19(16)21(27-23(20)25)14-5-3-4-6-14/h5,12-13,15-16,18-22H,3-4,6-11H2,1-2H3/t12-,13-,15-,16+,18-,19+,20+,21-,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=158.974 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.505 g/mol | logS: -5.69758 | SlogP: 4.2784 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.152805 | Sterimol/B1: 2.3935 | Sterimol/B2: 3.00654 | Sterimol/B3: 6.25249 | |||
| Sterimol/B4: 7.30082 | Sterimol/L: 15.6807 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 588.346 | Positive charged surface: 406.567 | Negative charged surface: 181.779 | Volume: 366.375 | |||
| Hydrophobic surface: 448.196 | Hydrophilic surface: 140.15 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.