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| SMILES: | OC1CC2CCC3C4CCC(C(=O)CCC(=O)[O-])C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C23H36O4/c1-22-11-9-15(24)13-14(22)3-4-16-17-5-6-19(20(25)7-8-21(26)27)23(17,2)12-10-18(16)22/h14-19,24H,3-13H2,1-2H3,(H,26,27)/p-1/t14-,15+,16-,17+,18-,19+,22-,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=93.1343 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.529 g/mol | logS: -6.21672 | SlogP: 3.1054 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.102557 | Sterimol/B1: 2.17143 | Sterimol/B2: 3.16071 | Sterimol/B3: 5.69428 | |||
| Sterimol/B4: 6.2543 | Sterimol/L: 18.0557 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 613.984 | Positive charged surface: 429.446 | Negative charged surface: 184.538 | Volume: 382 | |||
| Hydrophobic surface: 434.832 | Hydrophilic surface: 179.152 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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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