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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(N)C)C(=O)NC(C(O)=O)C |
| InChI: | InChI=1/C15H21N3O5/c1-8(16)13(20)18-12(14(21)17-9(2)15(22)23)7-10-3-5-11(19)6-4-10/h3-6,8-9,12,19H,7,16H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/t8-,9-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=89.5718 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 323.349 g/mol | logS: -1.74472 | SlogP: -0.64403 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0670437 | Sterimol/B1: 3.19814 | Sterimol/B2: 3.23044 | Sterimol/B3: 3.51642 | |||
| Sterimol/B4: 8.55793 | Sterimol/L: 15.0832 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 557.969 | Positive charged surface: 361.499 | Negative charged surface: 196.47 | Volume: 302.375 | |||
| Hydrophobic surface: 270.772 | Hydrophilic surface: 287.197 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | 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.