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| SMILES: | O1CCOC12CC1CC(O)C3C4CCC(C(CCC(=O)[O-])C)C4(C)C(=O)CC3C1(CC2) C |
| InChI: | InChI=1/C26H40O6/c1-15(4-7-22(29)30)17-5-6-18-23-19(13-21(28)25(17,18)3)24(2)8-9-26(31-10-11-32-26)14-16(24)12-20(23)27/h15-20,23,27H,4-14H2,1-3H3,(H,29,30)/p-1/t15-,16+,17+,18-,19+,20+,23+,24-,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=122.912 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 447.592 g/mol | logS: -5.13955 | SlogP: 2.7044 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0774877 | Sterimol/B1: 2.83621 | Sterimol/B2: 3.50176 | Sterimol/B3: 4.48034 | |||
| Sterimol/B4: 6.57062 | Sterimol/L: 18.8422 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.114 | Positive charged surface: 492.613 | Negative charged surface: 182.501 | Volume: 442.75 | |||
| Hydrophobic surface: 469.984 | Hydrophilic surface: 205.13 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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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