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| SMILES: | O(C)c1c(OC)c2C=3C(=CC(=O)C(NCCCCC([NH3+])C(=O)[O-])=CC=3)C([ NH2+]C)CCc2cc1OC |
| InChI: | InChI=1/C26H35N3O6/c1-28-19-10-8-15-13-22(33-2)24(34-3)25(35-4)23(15)16-9-11-20(21(30)14-17(16)19)29-12-6-5-7-18(27)26(31)32/h9,11,13-14,18-19,28H,5-8,10,12,27H2,1-4H3,(H,29,30)(H,31,32)/p+1/t18-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=142.047 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 486.589 g/mol | logS: -4.01566 | SlogP: -0.88293 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0665699 | Sterimol/B1: 2.40809 | Sterimol/B2: 3.01697 | Sterimol/B3: 6.2595 | |||
| Sterimol/B4: 9.96974 | Sterimol/L: 22.3882 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 817.26 | Positive charged surface: 652.966 | Negative charged surface: 164.294 | Volume: 476.375 | |||
| Hydrophobic surface: 557.616 | Hydrophilic surface: 259.644 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 2 | |||
| 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: 0 | ||||
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