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| SMILES: | O1C(CCNC(Oc2ccccc2)=O)C(O)CC1N1C=C(C)C(=O)NC1=O |
| InChI: | InChI=1/C18H21N3O6/c1-11-10-21(17(24)20-16(11)23)15-9-13(22)14(27-15)7-8-19-18(25)26-12-5-3-2-4-6-12/h2-6,10,13-15,22H,7-9H2,1H3,(H,19,25)(H,20,23,24)/t13-,14+,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=28.9508 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.381 g/mol | logS: -2.67894 | SlogP: 1.0966 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.029577 | Sterimol/B1: 2.11181 | Sterimol/B2: 2.37548 | Sterimol/B3: 4.01649 | |||
| Sterimol/B4: 9.76854 | Sterimol/L: 18.6832 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 653.438 | Positive charged surface: 411.112 | Negative charged surface: 242.326 | Volume: 339.375 | |||
| Hydrophobic surface: 431.806 | Hydrophilic surface: 221.632 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.