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| SMILES: | FC12C(C3CC(C)C(O)(C(=O)[O-])C3(CC1O)C)CCC1=CC(=O)C=CC12C |
| InChI: | InChI=1/C21H27FO5/c1-11-8-15-14-5-4-12-9-13(23)6-7-18(12,2)20(14,22)16(24)10-19(15,3)21(11,27)17(25)26/h6-7,9,11,14-16,24,27H,4-5,8,10H2,1-3H3,(H,25,26)/p-1/t11-,14-,15-,16-,18-,19-,20-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=126.571 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.432 g/mol | logS: -3.30661 | SlogP: 1.5041 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.151438 | Sterimol/B1: 3.18038 | Sterimol/B2: 3.55856 | Sterimol/B3: 4.27253 | |||
| Sterimol/B4: 5.9131 | Sterimol/L: 15.0848 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 533.746 | Positive charged surface: 330.842 | Negative charged surface: 202.904 | Volume: 347.875 | |||
| Hydrophobic surface: 322.043 | Hydrophilic surface: 211.703 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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