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| SMILES: | OC=1CC2CC=C3C4CCC(C(CCC(C(C)C)C)C)C4(CCC3C2(CC=1C=O)C)C |
| InChI: | InChI=1/C29H46O2/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-22-15-27(31)21(17-30)16-29(22,6)26(23)13-14-28(24,25)5/h10,17-20,22,24-26,31H,7-9,11-16H2,1-6H3/t19-,20+,22-,24-,25-,26+,28+,29-/m0/s1 |
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Potential Energy Epot(MMFF94)=210.245 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.685 g/mol | logS: -10.1218 | SlogP: 7.8947 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0879803 | Sterimol/B1: 4.01893 | Sterimol/B2: 4.27316 | Sterimol/B3: 4.52775 | |||
| Sterimol/B4: 5.98519 | Sterimol/L: 19.9484 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 702.851 | Positive charged surface: 494.594 | Negative charged surface: 208.258 | Volume: 461.125 | |||
| Hydrophobic surface: 493.726 | Hydrophilic surface: 209.125 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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