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| SMILES: | O(C(=O)C)C1CC2=CCC3C4CCC(C(C\C=C/c5ccccc5)C)C4(CCC3C2(CC1)C) C |
| InChI: | InChI=1/C32H44O2/c1-22(9-8-12-24-10-6-5-7-11-24)28-15-16-29-27-14-13-25-21-26(34-23(2)33)17-19-31(25,3)30(27)18-20-32(28,29)4/h5-8,10-13,22,26-30H,9,14-21H2,1-4H3/b12-8-/t22-,26+,27-,28-,29+,30-,31+,32-/m1/s1 |
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Potential Energy Epot(MMFF94)=198.42 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 460.702 g/mol | logS: -10.8343 | SlogP: 8.2367 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0618278 | Sterimol/B1: 2.08777 | Sterimol/B2: 3.80293 | Sterimol/B3: 4.33713 | |||
| Sterimol/B4: 8.07833 | Sterimol/L: 20.7702 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 747.843 | Positive charged surface: 508.223 | Negative charged surface: 239.62 | Volume: 491.5 | |||
| Hydrophobic surface: 645.424 | Hydrophilic surface: 102.419 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.