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| SMILES: | Ic1cc(ccc1C(C)C)C1CC2[NH2+]C(CC2)C1C(OC)=O |
| InChI: | InChI=1/C18H24INO2/c1-10(2)13-6-4-11(8-15(13)19)14-9-12-5-7-16(20-12)17(14)18(21)22-3/h4,6,8,10,12,14,16-17,20H,5,7,9H2,1-3H3/p+1/t12-,14-,16+,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=52.7267 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.307 g/mol | logS: -4.28709 | SlogP: 2.7855 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.110016 | Sterimol/B1: 2.7599 | Sterimol/B2: 4.67561 | Sterimol/B3: 4.85575 | |||
| Sterimol/B4: 6.6357 | Sterimol/L: 14.2992 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 576.915 | Positive charged surface: 387.148 | Negative charged surface: 189.767 | Volume: 335.75 | |||
| Hydrophobic surface: 488.421 | Hydrophilic surface: 88.494 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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