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| SMILES: | O(C(=O)COC(=O)c1c2CCCCc2nc2c1cccc2)C1CC(CCC1C(C)C)C |
| InChI: | InChI=1/C26H33NO4/c1-16(2)18-13-12-17(3)14-23(18)31-24(28)15-30-26(29)25-19-8-4-6-10-21(19)27-22-11-7-5-9-20(22)25/h4,6,8,10,16-18,23H,5,7,9,11-15H2,1-3H3/t17-,18+,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=97.5291 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.553 g/mol | logS: -7.0707 | SlogP: 5.27434 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0566629 | Sterimol/B1: 2.45388 | Sterimol/B2: 3.18451 | Sterimol/B3: 5.44345 | |||
| Sterimol/B4: 9.00708 | Sterimol/L: 17.1912 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 737.923 | Positive charged surface: 499.678 | Negative charged surface: 232.709 | Volume: 424.125 | |||
| Hydrophobic surface: 608.884 | Hydrophilic surface: 129.039 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.