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| SMILES: | O(CC=C)C1CC(OCc2cc(ccc2)C)(CC(O)C1O)C(=O)NCC |
| InChI: | InChI=1/C20H29NO5/c1-4-9-25-17-12-20(19(24)21-5-2,11-16(22)18(17)23)26-13-15-8-6-7-14(3)10-15/h4,6-8,10,16-18,22-23H,1,5,9,11-13H2,2-3H3,(H,21,24)/t16-,17+,18-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=103.062 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.454 g/mol | logS: -3.26095 | SlogP: 1.73972 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.145683 | Sterimol/B1: 2.27643 | Sterimol/B2: 2.94705 | Sterimol/B3: 5.87703 | |||
| Sterimol/B4: 8.75848 | Sterimol/L: 16.7109 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 660.702 | Positive charged surface: 428.065 | Negative charged surface: 232.636 | Volume: 361.875 | |||
| Hydrophobic surface: 462.022 | Hydrophilic surface: 198.68 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.