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| SMILES: | O1C=C(C=CC1=O)C1CC(O)C2C3C(C4(C(CC(O)CC4)CC3)C)C(O)CC12C |
| InChI: | InChI=1/C24H34O5/c1-23-8-7-15(25)9-14(23)4-5-16-21-18(26)10-17(13-3-6-20(28)29-12-13)24(21,2)11-19(27)22(16)23/h3,6,12,14-19,21-22,25-27H,4-5,7-11H2,1-2H3/t14-,15+,16-,17+,18+,19+,21-,22+,23-,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=183.08 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.531 g/mol | logS: -4.52767 | SlogP: 2.9447 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.156421 | Sterimol/B1: 2.49494 | Sterimol/B2: 4.08296 | Sterimol/B3: 6.0575 | |||
| Sterimol/B4: 6.47038 | Sterimol/L: 15.7533 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 583.682 | Positive charged surface: 397.34 | Negative charged surface: 186.342 | Volume: 385.375 | |||
| Hydrophobic surface: 373.202 | Hydrophilic surface: 210.48 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| 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.