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| SMILES: | O(C(=O)CCC(=O)[O-])C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C |
| InChI: | InChI=1/C23H32O5/c1-22-11-9-15(24)13-14(22)3-4-16-17-5-6-19(23(17,2)12-10-18(16)22)28-21(27)8-7-20(25)26/h13,16-19H,3-12H2,1-2H3,(H,25,26)/p-1/t16-,17-,18+,19-,22-,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=70.7071 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.496 g/mol | logS: -5.09491 | SlogP: 2.9602 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.108786 | Sterimol/B1: 1.97108 | Sterimol/B2: 3.51343 | Sterimol/B3: 5.68279 | |||
| Sterimol/B4: 6.29595 | Sterimol/L: 18.944 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 623.144 | Positive charged surface: 413.734 | Negative charged surface: 209.41 | Volume: 381.125 | |||
| Hydrophobic surface: 424.538 | Hydrophilic surface: 198.606 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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