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| SMILES: | OC1(CCC2C3C(CCC12C)C1(C(CC(=O)CC1)CC3)C)CCc1ccccc1 |
| InChI: | InChI=1/C27H38O2/c1-25-14-11-21(28)18-20(25)8-9-22-23(25)12-15-26(2)24(22)13-17-27(26,29)16-10-19-6-4-3-5-7-19/h3-7,20,22-24,29H,8-18H2,1-2H3/t20-,22+,23-,24+,25-,26+,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=153.773 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.599 g/mol | logS: -6.57775 | SlogP: 5.96207 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.122883 | Sterimol/B1: 2.76978 | Sterimol/B2: 3.25938 | Sterimol/B3: 5.54329 | |||
| Sterimol/B4: 6.67949 | Sterimol/L: 18.1302 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 636.398 | Positive charged surface: 421.294 | Negative charged surface: 215.105 | Volume: 415.125 | |||
| Hydrophobic surface: 538.768 | Hydrophilic surface: 97.63 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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.