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| SMILES: | O(C(=O)c1ccccc1)CC1(C2C=Cc3c(ccc(c3)C(C)C)C2(CCC1)C)C |
| InChI: | InChI=1/C27H32O2/c1-19(2)21-11-13-23-22(17-21)12-14-24-26(3,15-8-16-27(23,24)4)18-29-25(28)20-9-6-5-7-10-20/h5-7,9-14,17,19,24H,8,15-16,18H2,1-4H3/t24-,26-,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=128.46 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.551 g/mol | logS: -7.84742 | SlogP: 6.7579 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0621148 | Sterimol/B1: 2.22648 | Sterimol/B2: 2.74201 | Sterimol/B3: 5.59032 | |||
| Sterimol/B4: 6.59306 | Sterimol/L: 21.0579 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.678 | Positive charged surface: 425.548 | Negative charged surface: 251.131 | Volume: 410.75 | |||
| Hydrophobic surface: 564.504 | Hydrophilic surface: 112.174 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.