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| SMILES: | O(C(=O)C(CC)(CC)CC)C1C2C(=CC(C1)C)C=CC(C)C2CCC(O)CC(O)CC(=O) [O-] |
| InChI: | InChI=1/C27H44O6/c1-6-27(7-2,8-3)26(32)33-23-14-17(4)13-19-10-9-18(5)22(25(19)23)12-11-20(28)15-21(29)16-24(30)31/h9-10,13,17-18,20-23,25,28-29H,6-8,11-12,14-16H2,1-5H3,(H,30,31)/p-1/t17-,18+,20-,21-,22+,23+,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=39.3977 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 463.635 g/mol | logS: -4.9567 | SlogP: 3.5512 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.201652 | Sterimol/B1: 2.25413 | Sterimol/B2: 4.66791 | Sterimol/B3: 7.45513 | |||
| Sterimol/B4: 10.213 | Sterimol/L: 18.2431 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 752.676 | Positive charged surface: 510.236 | Negative charged surface: 242.44 | Volume: 482.625 | |||
| Hydrophobic surface: 497.802 | Hydrophilic surface: 254.874 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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