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| SMILES: | O(C)c1cc2c3c([nH]c2cc1)C1(C2[NH+](CC3)C(C(C1)C(C2)CC)CO)C(OC )=O |
| InChI: | InChI=1/C23H30N2O4/c1-4-13-9-20-23(22(27)29-3)11-17(13)19(12-26)25(20)8-7-15-16-10-14(28-2)5-6-18(16)24-21(15)23/h5-6,10,13,17,19-20,24,26H,4,7-9,11-12H2,1-3H3/p+1/t13-,17-,19-,20-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=112.145 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.511 g/mol | logS: -3.93499 | SlogP: 1.20757 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0919572 | Sterimol/B1: 3.93302 | Sterimol/B2: 3.97947 | Sterimol/B3: 5.49362 | |||
| Sterimol/B4: 6.74125 | Sterimol/L: 17.9048 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 628.536 | Positive charged surface: 496.565 | Negative charged surface: 127.416 | Volume: 393.75 | |||
| Hydrophobic surface: 517.6 | Hydrophilic surface: 110.936 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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