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| SMILES: | O(C(=O)c1ccccc1)C1CCC2C3C(CCC12C)C(C)C(OC(=O)C)=CC3 |
| InChI: | InChI=1/C24H30O4/c1-15-18-13-14-24(3)20(19(18)9-11-21(15)27-16(2)25)10-12-22(24)28-23(26)17-7-5-4-6-8-17/h4-8,11,15,18-20,22H,9-10,12-14H2,1-3H3/t15-,18+,19-,20-,22+,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=124.243 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.5 g/mol | logS: -5.01518 | SlogP: 5.1413 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0739037 | Sterimol/B1: 2.52637 | Sterimol/B2: 3.83781 | Sterimol/B3: 4.01567 | |||
| Sterimol/B4: 7.57858 | Sterimol/L: 19.226 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 636.343 | Positive charged surface: 409.364 | Negative charged surface: 226.979 | Volume: 383.375 | |||
| Hydrophobic surface: 535.119 | Hydrophilic surface: 101.224 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.