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| SMILES: | OC1CCC2C3C(C4C(=CC3)\C(=C(\O)/c3ccccc3)\C(=O)CC4)CCC12C |
| InChI: | InChI=1/C25H30O3/c1-25-14-13-17-16-9-11-21(26)23(24(28)15-5-3-2-4-6-15)19(16)8-7-18(17)20(25)10-12-22(25)27/h2-6,8,16-18,20,22,27-28H,7,9-14H2,1H3/b24-23+/t16-,17+,18-,20-,22-,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=169.217 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.512 g/mol | logS: -5.39102 | SlogP: 5.0683 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.176132 | Sterimol/B1: 3.58642 | Sterimol/B2: 4.87817 | Sterimol/B3: 5.17423 | |||
| Sterimol/B4: 5.32875 | Sterimol/L: 16.1569 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 591.558 | Positive charged surface: 425.556 | Negative charged surface: 166.002 | Volume: 378 | |||
| Hydrophobic surface: 481.227 | Hydrophilic surface: 110.331 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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