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| SMILES: | O1C2C(C3OC34C(C2)(CCCC4C)C)C(C[NH2+]Cc2cc(OC)c(OC)cc2)C1=O |
| InChI: | InChI=1/C24H33NO5/c1-14-6-5-9-23(2)11-19-20(21-24(14,23)30-21)16(22(26)29-19)13-25-12-15-7-8-17(27-3)18(10-15)28-4/h7-8,10,14,16,19-21,25H,5-6,9,11-13H2,1-4H3/p+1/t14-,16+,19+,20+,21-,23+,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=76.8768 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.538 g/mol | logS: -3.9829 | SlogP: 2.559 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0826499 | Sterimol/B1: 2.30816 | Sterimol/B2: 2.44122 | Sterimol/B3: 5.89729 | |||
| Sterimol/B4: 7.24485 | Sterimol/L: 20.0396 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 695.352 | Positive charged surface: 547.684 | Negative charged surface: 147.668 | Volume: 416.25 | |||
| Hydrophobic surface: 577.398 | Hydrophilic surface: 117.954 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| 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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