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| SMILES: | O(C(=O)c1ccccc1)c1cc2CCC3C4CC(=O)C(O)C4(CCC3c2cc1)C |
| InChI: | InChI=1/C25H26O4/c1-25-12-11-19-18-10-8-17(29-24(28)15-5-3-2-4-6-15)13-16(18)7-9-20(19)21(25)14-22(26)23(25)27/h2-6,8,10,13,19-21,23,27H,7,9,11-12,14H2,1H3/t19-,20+,21+,23+,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=137.872 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.479 g/mol | logS: -6.50413 | SlogP: 4.30177 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0645943 | Sterimol/B1: 2.33272 | Sterimol/B2: 3.58132 | Sterimol/B3: 4.62808 | |||
| Sterimol/B4: 5.20488 | Sterimol/L: 20.2322 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 637.356 | Positive charged surface: 394.274 | Negative charged surface: 243.082 | Volume: 377.5 | |||
| Hydrophobic surface: 507.993 | Hydrophilic surface: 129.363 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.