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| SMILES: | OC1C(NC(=O)C2NCC(O)C2)C=C(CC1O)C(=O)NCCC(=O)N |
| InChI: | InChI=1/C15H24N4O6/c16-12(22)1-2-17-14(24)7-3-9(13(23)11(21)4-7)19-15(25)10-5-8(20)6-18-10/h3,8-11,13,18,20-21,23H,1-2,4-6H2,(H2,16,22)(H,17,24)(H,19,25)/t8-,9+,10-,11-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=57.916 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.379 g/mol | logS: -0.15226 | SlogP: -3.7625 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0392404 | Sterimol/B1: 2.57778 | Sterimol/B2: 3.96268 | Sterimol/B3: 4.38833 | |||
| Sterimol/B4: 7.45745 | Sterimol/L: 18.4859 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 620.344 | Positive charged surface: 457.132 | Negative charged surface: 163.212 | Volume: 316.125 | |||
| Hydrophobic surface: 269.477 | Hydrophilic surface: 350.867 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.