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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+/m0/s1 |
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Potential Energy Epot(MMFF94)=109.481 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: 0.13731 | Sterimol/B1: 3.84864 | Sterimol/B2: 4.30775 | Sterimol/B3: 4.82053 | |||
| Sterimol/B4: 5.10094 | Sterimol/L: 15.8519 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 592.07 | Positive charged surface: 399.453 | Negative charged surface: 192.616 | Volume: 381.375 | |||
| Hydrophobic surface: 389.014 | Hydrophilic surface: 203.056 | |||||
| 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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