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| SMILES: | O(C)C1C2(C(CC1OC(=O)CCC(=O)[O-])C1C(CC2)C2(C(CC(OC)CC2)=CC1) C)C |
| InChI: | InChI=1/C25H38O6/c1-24-11-9-16(29-3)13-15(24)5-6-17-18(24)10-12-25(2)19(17)14-20(23(25)30-4)31-22(28)8-7-21(26)27/h5,16-20,23H,6-14H2,1-4H3,(H,26,27)/p-1/t16-,17+,18-,19-,20-,23-,24-,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=98.8346 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 433.565 g/mol | logS: -4.53362 | SlogP: 3.031 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0733298 | Sterimol/B1: 2.11881 | Sterimol/B2: 5.09466 | Sterimol/B3: 5.63346 | |||
| Sterimol/B4: 5.66515 | Sterimol/L: 20.8254 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.483 | Positive charged surface: 533.887 | Negative charged surface: 173.596 | Volume: 433.625 | |||
| Hydrophobic surface: 534.739 | Hydrophilic surface: 172.744 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | 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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