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| SMILES: | O1C23C4C(C5(C(=CC(=O)CC5)CC4)C)C(=O)CC2(C)C(O)(CC13)C(=O)COC (=O)C |
| InChI: | InChI=1/C23H28O7/c1-12(24)29-11-17(27)22(28)10-18-23(30-18)15-5-4-13-8-14(25)6-7-20(13,2)19(15)16(26)9-21(22,23)3/h8,15,18-19,28H,4-7,9-11H2,1-3H3/t15-,18-,19+,20+,21-,22+,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=151.48 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.47 g/mol | logS: -3.14696 | SlogP: 1.6919 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.107011 | Sterimol/B1: 2.82762 | Sterimol/B2: 3.00569 | Sterimol/B3: 5.32598 | |||
| Sterimol/B4: 5.52775 | Sterimol/L: 18.6989 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 614.644 | Positive charged surface: 370.748 | Negative charged surface: 243.896 | Volume: 377.375 | |||
| Hydrophobic surface: 416.095 | Hydrophilic surface: 198.549 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | 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.