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| SMILES: | OC1CC2CC(C3C4CCC(C(CCC(=O)[O-])C)C4(CCC3C2(CC1)C)C)C |
| InChI: | InChI=1/C25H42O3/c1-15(5-8-22(27)28)19-6-7-20-23-16(2)13-17-14-18(26)9-11-24(17,3)21(23)10-12-25(19,20)4/h15-21,23,26H,5-14H2,1-4H3,(H,27,28)/p-1/t15-,16+,17-,18-,19-,20+,21+,23+,24+,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=99.0253 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.6 g/mol | logS: -9.01108 | SlogP: 4.4184 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.132921 | Sterimol/B1: 2.20328 | Sterimol/B2: 4.12684 | Sterimol/B3: 5.03235 | |||
| Sterimol/B4: 8.18133 | Sterimol/L: 17.9969 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 631.406 | Positive charged surface: 451.033 | Negative charged surface: 180.373 | Volume: 418.5 | |||
| Hydrophobic surface: 431.45 | Hydrophilic surface: 199.956 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| 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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