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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C(N)CO)CO)C(=O)NC(C(=O)NC(C(=O)[ O-])CO)CO |
| InChI: | InChI=1/C21H31N5O11/c22-12(6-27)17(32)24-14(7-28)19(34)23-13(5-10-1-3-11(31)4-2-10)18(33)25-15(8-29)20(35)26-16(9-30)21(36)37/h1-4,12-16,27-31H,5-9,22H2,(H,23,34)(H,24,32)(H,25,33)(H,26,35)(H,36,37)/p-1/t12-,13+,14-,15+,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=102.643 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 528.495 g/mol | logS: -0.88573 | SlogP: -7.07973 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0756478 | Sterimol/B1: 3.5921 | Sterimol/B2: 3.92247 | Sterimol/B3: 5.31682 | |||
| Sterimol/B4: 8.91341 | Sterimol/L: 20.1371 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 801.314 | Positive charged surface: 491.859 | Negative charged surface: 309.455 | Volume: 459.5 | |||
| Hydrophobic surface: 372.615 | Hydrophilic surface: 428.699 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 10 | Hydrogen bond acceptors: 10 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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