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| SMILES: | O(C)c1cc(ccc1)CC=1NC(=O)C2=C(N=1)CC[NH+](C2)CC(O)COC(=O)CCC |
| InChI: | InChI=1/C22H29N3O5/c1-3-5-21(27)30-14-16(26)12-25-9-8-19-18(13-25)22(28)24-20(23-19)11-15-6-4-7-17(10-15)29-2/h4,6-7,10,16,26H,3,5,8-9,11-14H2,1-2H3,(H,23,24,28)/p+1/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=33.2327 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.498 g/mol | logS: -3.68898 | SlogP: 0.01287 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0415613 | Sterimol/B1: 3.25326 | Sterimol/B2: 3.80106 | Sterimol/B3: 4.72796 | |||
| Sterimol/B4: 5.94276 | Sterimol/L: 24.3431 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 752.042 | Positive charged surface: 565.379 | Negative charged surface: 186.663 | Volume: 406.375 | |||
| Hydrophobic surface: 560.424 | Hydrophilic surface: 191.618 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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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