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| SMILES: | Oc1cc(ccc1O)C(O)C[NH2+]C(C)(C)C1CCC([NH3+])(CC1)C |
| InChI: | InChI=1/C18H30N2O3/c1-17(2,13-6-8-18(3,19)9-7-13)20-11-16(23)12-4-5-14(21)15(22)10-12/h4-5,10,13,16,20-23H,6-9,11,19H2,1-3H3/p+2/t13-,16-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=75.5536 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 324.465 g/mol | logS: -1.8554 | SlogP: 0.7595 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.07811 | Sterimol/B1: 2.75858 | Sterimol/B2: 2.98425 | Sterimol/B3: 4.84767 | |||
| Sterimol/B4: 5.90417 | Sterimol/L: 18.2665 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 595.207 | Positive charged surface: 440.928 | Negative charged surface: 154.279 | Volume: 342.375 | |||
| Hydrophobic surface: 371.4 | Hydrophilic surface: 223.807 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 2 | |||
| 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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