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| SMILES: | O1C(=O)C(C2C3C(C4OC3C1(CCC(O)C(C4)=C)C)C(OC(=O)CCC)(CC2)C)C |
| InChI: | InChI=1/C24H36O6/c1-6-7-18(26)29-23(4)10-8-15-14(3)22(27)30-24(5)11-9-16(25)13(2)12-17-20(23)19(15)21(24)28-17/h14-17,19-21,25H,2,6-12H2,1,3-5H3/t14-,15+,16-,17+,19+,20+,21+,23-,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=189.671 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.546 g/mol | logS: -3.82861 | SlogP: 3.5508 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.1222 | Sterimol/B1: 3.08649 | Sterimol/B2: 4.61924 | Sterimol/B3: 6.22389 | |||
| Sterimol/B4: 6.44865 | Sterimol/L: 16.6615 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 628.005 | Positive charged surface: 445.562 | Negative charged surface: 182.443 | Volume: 410.375 | |||
| Hydrophobic surface: 434.604 | Hydrophilic surface: 193.401 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.