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| SMILES: | OC1CC23C(CCC1(C2)C)C1(C(CC3)C(CCC1)(C(=O)[O-])C)C |
| InChI: | InChI=1/C20H32O3/c1-17-9-5-14-18(2)7-4-8-19(3,16(22)23)13(18)6-10-20(14,12-17)11-15(17)21/h13-15,21H,4-12H2,1-3H3,(H,22,23)/p-1/t13-,14-,15+,17+,18-,19-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=105.381 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 319.465 g/mol | logS: -5.18118 | SlogP: 2.9002 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.227309 | Sterimol/B1: 2.29031 | Sterimol/B2: 3.44194 | Sterimol/B3: 4.94785 | |||
| Sterimol/B4: 5.83547 | Sterimol/L: 13.2774 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 501.877 | Positive charged surface: 351.367 | Negative charged surface: 150.51 | Volume: 327.5 | |||
| Hydrophobic surface: 364.492 | Hydrophilic surface: 137.385 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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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