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| SMILES: | O1C(CC(O)CC1=O)CCC1C2C(CCCC2OC(=O)C(CC)C)C=CC1C |
| InChI: | InChI=1/C23H36O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h8-9,14-20,22,24H,4-7,10-13H2,1-3H3/t14-,15+,16+,17+,18+,19-,20-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=80.2315 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.536 g/mol | logS: -4.10852 | SlogP: 4.0294 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.275507 | Sterimol/B1: 2.44397 | Sterimol/B2: 4.52707 | Sterimol/B3: 5.24678 | |||
| Sterimol/B4: 9.8354 | Sterimol/L: 14.3335 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 652.104 | Positive charged surface: 468.308 | Negative charged surface: 183.795 | Volume: 397.375 | |||
| Hydrophobic surface: 466.95 | Hydrophilic surface: 185.154 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.