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| SMILES: | O(C(=O)c1ccccc1)C1CC2CCC3C(CCC4(C3CC=C4)C)C2(CC1)C |
| InChI: | InChI=1/C26H34O2/c1-25-14-6-9-22(25)21-11-10-19-17-20(12-16-26(19,2)23(21)13-15-25)28-24(27)18-7-4-3-5-8-18/h3-8,14,19-23H,9-13,15-17H2,1-2H3/t19-,20+,21+,22-,23+,25-,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=164.045 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.556 g/mol | logS: -8.46517 | SlogP: 6.4208 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.157217 | Sterimol/B1: 3.82431 | Sterimol/B2: 5.14685 | Sterimol/B3: 5.34274 | |||
| Sterimol/B4: 5.4614 | Sterimol/L: 15.9574 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 624.446 | Positive charged surface: 414.035 | Negative charged surface: 210.411 | Volume: 394.625 | |||
| Hydrophobic surface: 536.991 | Hydrophilic surface: 87.455 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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.