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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(N)C(O)C)C(=O)NC(CCCCN)C(O)=O |
| InChI: | InChI=1/C19H30N4O6/c1-11(24)16(21)18(27)23-15(10-12-5-7-13(25)8-6-12)17(26)22-14(19(28)29)4-2-3-9-20/h5-8,11,14-16,24-25H,2-4,9-10,20-21H2,1H3,(H,22,26)(H,23,27)(H,28,29)/t11-,14+,15+,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=115.313 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.471 g/mol | logS: -1.51164 | SlogP: -1.17403 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.138658 | Sterimol/B1: 2.92131 | Sterimol/B2: 3.34736 | Sterimol/B3: 7.33722 | |||
| Sterimol/B4: 8.90758 | Sterimol/L: 17.3936 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 694.176 | Positive charged surface: 486.698 | Negative charged surface: 207.479 | Volume: 386.375 | |||
| Hydrophobic surface: 352.229 | Hydrophilic surface: 341.947 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.