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| SMILES: | O1C(Cc2c(C1=O)c(O)ccc2)C(NC(=O)C(O)C(O)C([NH3+])C(C)C)CC(C)C |
| InChI: | InChI=1/C21H32N2O6/c1-10(2)8-13(23-20(27)19(26)18(25)17(22)11(3)4)15-9-12-6-5-7-14(24)16(12)21(28)29-15/h5-7,10-11,13,15,17-19,24-26H,8-9,22H2,1-4H3,(H,23,27)/p+1/t13-,15-,17+,18+,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=69.1593 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.503 g/mol | logS: -3.31316 | SlogP: -0.00713 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.164368 | Sterimol/B1: 2.59933 | Sterimol/B2: 3.94061 | Sterimol/B3: 5.2467 | |||
| Sterimol/B4: 9.65931 | Sterimol/L: 16.2492 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 686.859 | Positive charged surface: 468.855 | Negative charged surface: 218.004 | Volume: 401.125 | |||
| Hydrophobic surface: 424.33 | Hydrophilic surface: 262.529 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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