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| SMILES: | OC1CCC2(C(CC=C3C4CCC(C(CCCC(C)C)C)C4(CCC23)C)C1C(=O)[O-])C |
| InChI: | InChI=1/C28H46O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h9,17-18,20-25,29H,6-8,10-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,22+,23+,24+,25+,27-,28-/m1/s1 |
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Potential Energy Epot(MMFF94)=78.2524 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.665 g/mol | logS: -9.8345 | SlogP: 5.3647 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0373383 | Sterimol/B1: 3.0507 | Sterimol/B2: 3.57192 | Sterimol/B3: 3.89484 | |||
| Sterimol/B4: 5.23642 | Sterimol/L: 21.9765 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.777 | Positive charged surface: 519.651 | Negative charged surface: 192.126 | Volume: 463.75 | |||
| Hydrophobic surface: 526.624 | Hydrophilic surface: 185.153 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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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