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| SMILES: | OC=1CC2CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC=1C=O)C)C |
| InChI: | InChI=1/C28H46O2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-21-15-26(30)20(17-29)16-28(21,5)25(22)13-14-27(23,24)4/h17-19,21-25,30H,6-16H2,1-5H3/t19-,21-,22+,23+,24-,25+,27+,28-/m0/s1 |
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Potential Energy Epot(MMFF94)=187.326 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.674 g/mol | logS: -10.9558 | SlogP: 7.7286 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0812984 | Sterimol/B1: 2.81929 | Sterimol/B2: 3.32958 | Sterimol/B3: 4.20662 | |||
| Sterimol/B4: 8.65296 | Sterimol/L: 18.418 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 690.516 | Positive charged surface: 507.323 | Negative charged surface: 183.193 | Volume: 448 | |||
| Hydrophobic surface: 507.959 | Hydrophilic surface: 182.557 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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