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| SMILES: | O1C(CCC1N1C=C(COC(CC)C)C(=O)NC1=O)COC(=O)c1ccc(cc1)C |
| InChI: | InChI=1/C22H28N2O6/c1-4-15(3)28-12-17-11-24(22(27)23-20(17)25)19-10-9-18(30-19)13-29-21(26)16-7-5-14(2)6-8-16/h5-8,11,15,18-19H,4,9-10,12-13H2,1-3H3,(H,23,25,27)/t15-,18+,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=44.4158 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.474 g/mol | logS: -4.54122 | SlogP: 2.90772 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0775798 | Sterimol/B1: 2.52899 | Sterimol/B2: 4.88883 | Sterimol/B3: 6.27323 | |||
| Sterimol/B4: 7.18994 | Sterimol/L: 19.8511 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 737.019 | Positive charged surface: 486.94 | Negative charged surface: 250.079 | Volume: 398.75 | |||
| Hydrophobic surface: 544.489 | Hydrophilic surface: 192.53 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.