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| SMILES: | O=C([O-])CCC(C)C1CCC2C3C(CCC12C)C1(C(CCCC1)C=C3)C |
| InChI: | InChI=1/C24H38O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h8-9,16-21H,4-7,10-15H2,1-3H3,(H,25,26)/p-1/t16-,17-,18+,19-,20+,21+,23-,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=90.0124 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.558 g/mol | logS: -9.3031 | SlogP: 4.9776 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.235638 | Sterimol/B1: 2.43362 | Sterimol/B2: 5.98477 | Sterimol/B3: 6.26096 | |||
| Sterimol/B4: 6.3841 | Sterimol/L: 14.5757 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 596.035 | Positive charged surface: 420.659 | Negative charged surface: 175.376 | Volume: 385.625 | |||
| Hydrophobic surface: 438.68 | Hydrophilic surface: 157.355 | |||||
| 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: 1 | ||||
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