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| SMILES: | O1C(C)C([NH+](C)C)C(OC(=O)C)C(OC(=O)C)C1OC1CCC(OC1C)N1C=CC(= NC1=O)NC(=O)C |
| InChI: | InChI=1/C24H36N4O9/c1-12-17(8-9-19(33-12)28-11-10-18(25-14(3)29)26-24(28)32)37-23-22(36-16(5)31)21(35-15(4)30)20(27(6)7)13(2)34-23/h10-13,17,19-23H,8-9H2,1-7H3,(H,25,26,29,32)/p+1/t12-,13+,17+,19-,20-,21-,22-,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=67.7115 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 525.579 g/mol | logS: -3.04608 | SlogP: -0.4982 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0818256 | Sterimol/B1: 2.64347 | Sterimol/B2: 5.13286 | Sterimol/B3: 5.26083 | |||
| Sterimol/B4: 6.77741 | Sterimol/L: 22.2329 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 813.5 | Positive charged surface: 550.25 | Negative charged surface: 263.25 | Volume: 490.375 | |||
| Hydrophobic surface: 567.467 | Hydrophilic surface: 246.033 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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