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| SMILES: | O(CC(O)C[NH2+]C(C)(C)C)c1cc(NC(OCCCC)=O)ccc1 |
| InChI: | InChI=1/C18H30N2O4/c1-5-6-10-23-17(22)20-14-8-7-9-16(11-14)24-13-15(21)12-19-18(2,3)4/h7-9,11,15,19,21H,5-6,10,12-13H2,1-4H3,(H,20,22)/p+1/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=32.1556 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 339.456 g/mol | logS: -3.28001 | SlogP: 2.1368 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0182691 | Sterimol/B1: 2.93825 | Sterimol/B2: 3.54662 | Sterimol/B3: 3.66827 | |||
| Sterimol/B4: 7.99472 | Sterimol/L: 22.3699 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 695.063 | Positive charged surface: 513.42 | Negative charged surface: 181.643 | Volume: 357.75 | |||
| Hydrophobic surface: 514.698 | Hydrophilic surface: 180.365 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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