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| SMILES: | O(C(=O)C(C)C)C12C(C3C=C(CC4(O)C(C=C(C)C4=O)C3(O)C(C1)C)CO)C2 (C)C |
| InChI: | InChI=1/C24H34O6/c1-12(2)20(27)30-23-9-14(4)24(29)16(18(23)21(23,5)6)8-15(11-25)10-22(28)17(24)7-13(3)19(22)26/h7-8,12,14,16-18,25,28-29H,9-11H2,1-6H3/t14-,16+,17-,18-,22-,23+,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=154.514 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.53 g/mol | logS: -2.44871 | SlogP: 2.1662 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.209474 | Sterimol/B1: 2.33651 | Sterimol/B2: 5.40945 | Sterimol/B3: 6.24169 | |||
| Sterimol/B4: 7.36113 | Sterimol/L: 16.5506 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.495 | Positive charged surface: 449.493 | Negative charged surface: 198.002 | Volume: 408.375 | |||
| Hydrophobic surface: 437.839 | Hydrophilic surface: 209.656 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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.