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| SMILES: | O(C(=O)CC)C1CCC2C3C(CCC12C)C1(O)CCC(O)CC1(O)CC3 |
| InChI: | InChI=1/C21H34O5/c1-3-18(23)26-17-5-4-15-14-7-10-20(24)12-13(22)6-11-21(20,25)16(14)8-9-19(15,17)2/h13-17,22,24-25H,3-12H2,1-2H3/t13-,14+,15+,16+,17+,19+,20+,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=124.826 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.498 g/mol | logS: -2.5186 | SlogP: 2.5515 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.106292 | Sterimol/B1: 3.49202 | Sterimol/B2: 3.92016 | Sterimol/B3: 4.58967 | |||
| Sterimol/B4: 5.60386 | Sterimol/L: 16.8365 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 589.532 | Positive charged surface: 443.571 | Negative charged surface: 145.96 | Volume: 360.375 | |||
| Hydrophobic surface: 420.982 | Hydrophilic surface: 168.55 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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.