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| SMILES: | OC1CC2CCC3C4CCC(C(CC(=O)[O-])C)C4(C)C(=O)CC3C2(CC1)C |
| InChI: | InChI=1/C23H36O4/c1-13(10-21(26)27)17-6-7-18-16-5-4-14-11-15(24)8-9-22(14,2)19(16)12-20(25)23(17,18)3/h13-19,24H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14+,15+,16-,17+,18+,19-,22+,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=109.631 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.529 g/mol | logS: -5.27637 | SlogP: 2.9613 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.121036 | Sterimol/B1: 2.67443 | Sterimol/B2: 2.86 | Sterimol/B3: 5.34121 | |||
| Sterimol/B4: 6.00241 | Sterimol/L: 17.66 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 588.585 | Positive charged surface: 393.997 | Negative charged surface: 194.588 | Volume: 381.625 | |||
| Hydrophobic surface: 387.276 | Hydrophilic surface: 201.309 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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: 0 | Oprea's lead like rule: 1 | ||||
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