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| SMILES: | O1c2c(OCC1CNC(=O)C13CC4(CC(C1)CC(C4)C3)c1ccc(cc1)C)cccc2 |
| InChI: | InChI=1/C27H31NO3/c1-18-6-8-21(9-7-18)26-11-19-10-20(12-26)14-27(13-19,17-26)25(29)28-15-22-16-30-23-4-2-3-5-24(23)31-22/h2-9,19-20,22H,10-17H2,1H3,(H,28,29)/t19-,20+,22-,26+,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=117.152 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.549 g/mol | logS: -7.181 | SlogP: 4.78922 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.05102 | Sterimol/B1: 2.66354 | Sterimol/B2: 2.95723 | Sterimol/B3: 5.1067 | |||
| Sterimol/B4: 6.75306 | Sterimol/L: 21.3532 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.483 | Positive charged surface: 478.195 | Negative charged surface: 219.288 | Volume: 413.5 | |||
| Hydrophobic surface: 655.436 | Hydrophilic surface: 42.047 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.