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| SMILES: | OC1(CCC2C3C(=CCC12C)C1(C(=CC(=O)CC1)CC3)Cc1ccc(cc1)C)C#CC |
| InChI: | InChI=1/C29H34O2/c1-4-14-29(31)17-13-25-24-10-9-22-18-23(30)11-16-28(22,26(24)12-15-27(25,29)3)19-21-7-5-20(2)6-8-21/h5-8,12,18,24-25,31H,9-11,13,15-17,19H2,1-3H3/t24-,25-,27-,28+,29+/m0/s1 |
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Potential Energy Epot(MMFF94)=161.82 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.589 g/mol | logS: -6.65991 | SlogP: 5.724 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.135452 | Sterimol/B1: 2.1551 | Sterimol/B2: 3.31275 | Sterimol/B3: 5.59141 | |||
| Sterimol/B4: 8.02341 | Sterimol/L: 18.2144 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 672.318 | Positive charged surface: 441.742 | Negative charged surface: 230.576 | Volume: 429.625 | |||
| Hydrophobic surface: 562.613 | Hydrophilic surface: 109.705 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.