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| SMILES: | O1C(C)C(NC(=O)C)C(OC(=O)C)C(OC(=O)C)C1N1C=CC(=NC1=O)NC(=O)C |
| InChI: | InChI=1/C18H24N4O8/c1-8-14(20-10(3)24)15(29-11(4)25)16(30-12(5)26)17(28-8)22-7-6-13(19-9(2)23)21-18(22)27/h6-8,14-17H,1-5H3,(H,20,24)(H,19,21,23,27)/t8-,14+,15-,16-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=60.8152 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.41 g/mol | logS: -2.30691 | SlogP: -0.4168 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.119814 | Sterimol/B1: 2.4334 | Sterimol/B2: 2.80025 | Sterimol/B3: 6.12055 | |||
| Sterimol/B4: 8.55537 | Sterimol/L: 18.2528 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.786 | Positive charged surface: 408.644 | Negative charged surface: 270.142 | Volume: 373.5 | |||
| Hydrophobic surface: 452.847 | Hydrophilic surface: 225.939 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.