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| SMILES: | Oc1ccc(cc1)CC(N)C(=O)NC(C(=O)NCC(O)=O)C |
| InChI: | InChI=1/C14H19N3O5/c1-8(13(21)16-7-12(19)20)17-14(22)11(15)6-9-2-4-10(18)5-3-9/h2-5,8,11,18H,6-7,15H2,1H3,(H,16,21)(H,17,22)(H,19,20)/t8-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=75.1266 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 309.322 g/mol | logS: -1.41751 | SlogP: -1.03253 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0368228 | Sterimol/B1: 2.43107 | Sterimol/B2: 2.45431 | Sterimol/B3: 4.43234 | |||
| Sterimol/B4: 6.07409 | Sterimol/L: 18.8417 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 566.706 | Positive charged surface: 355.418 | Negative charged surface: 211.288 | Volume: 282.75 | |||
| Hydrophobic surface: 269.879 | Hydrophilic surface: 296.827 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.