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| SMILES: | OC(C1(C2CCc3c(ccc(c3)C(C)C)C2(CCC1)C)C)c1ccccc1 |
| InChI: | InChI=1/C26H34O/c1-18(2)20-11-13-22-21(17-20)12-14-23-25(22,3)15-8-16-26(23,4)24(27)19-9-6-5-7-10-19/h5-7,9-11,13,17-18,23-24,27H,8,12,14-16H2,1-4H3/t23-,24+,25-,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=303.281 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.557 g/mol | logS: -7.94088 | SlogP: 6.64937 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0883741 | Sterimol/B1: 2.24356 | Sterimol/B2: 4.25677 | Sterimol/B3: 5.67946 | |||
| Sterimol/B4: 6.55088 | Sterimol/L: 17.6334 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 608.107 | Positive charged surface: 400.28 | Negative charged surface: 207.827 | Volume: 384.375 | |||
| Hydrophobic surface: 523.708 | Hydrophilic surface: 84.399 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.