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| SMILES: | O(C(=O)C)C1CC2=CCC3C4CC(CC(=O)[O-])C(=O)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C23H32O5/c1-13(24)28-16-6-8-22(2)15(12-16)4-5-17-18(22)7-9-23(3)19(17)10-14(21(23)27)11-20(25)26/h4,14,16-19H,5-12H2,1-3H3,(H,25,26)/p-1/t14-,16+,17-,18-,19-,22-,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=86.61 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.496 g/mol | logS: -4.14176 | SlogP: 2.8161 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.113489 | Sterimol/B1: 2.76735 | Sterimol/B2: 3.5396 | Sterimol/B3: 4.75116 | |||
| Sterimol/B4: 5.97813 | Sterimol/L: 18.9889 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 622.295 | Positive charged surface: 402.15 | Negative charged surface: 220.145 | Volume: 382 | |||
| Hydrophobic surface: 428.924 | Hydrophilic surface: 193.371 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | 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: 1 | ||||
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