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| SMILES: | O=C([O-])C=1C23C(CCC2(C2CC4(C(CC=12)C(CC4)C(C)C)C)C)C(CC3)C |
| InChI: | InChI=1/C25H38O2/c1-14(2)16-7-9-23(4)13-20-17(12-19(16)23)21(22(26)27)25-11-6-15(3)18(25)8-10-24(20,25)5/h14-16,18-20H,6-13H2,1-5H3,(H,26,27)/p-1/t15-,16+,18+,19+,20+,23-,24+,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=111.537 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.569 g/mol | logS: -10.2998 | SlogP: 4.9776 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.158678 | Sterimol/B1: 2.49704 | Sterimol/B2: 3.36299 | Sterimol/B3: 6.22158 | |||
| Sterimol/B4: 6.7914 | Sterimol/L: 15.2106 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 597.441 | Positive charged surface: 421.889 | Negative charged surface: 175.553 | Volume: 396.75 | |||
| Hydrophobic surface: 454.005 | Hydrophilic surface: 143.436 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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