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| SMILES: | O(C(=O)C)C1(CCC2C3C(c4c(cc(OC(=O)C)cc4)CC3)C(O)CC12C)C#C |
| InChI: | InChI=1/C24H28O5/c1-5-24(29-15(3)26)11-10-20-19-8-6-16-12-17(28-14(2)25)7-9-18(16)22(19)21(27)13-23(20,24)4/h1,7,9,12,19-22,27H,6,8,10-11,13H2,2-4H3/t19-,20-,21-,22+,23-,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=151.397 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.483 g/mol | logS: -5.12592 | SlogP: 3.37388 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0763527 | Sterimol/B1: 3.44911 | Sterimol/B2: 3.73957 | Sterimol/B3: 4.94619 | |||
| Sterimol/B4: 5.49686 | Sterimol/L: 19.412 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 640.588 | Positive charged surface: 408.103 | Negative charged surface: 232.486 | Volume: 384.25 | |||
| Hydrophobic surface: 536.212 | Hydrophilic surface: 104.376 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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.