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| SMILES: | O1C2C(CC3(O)C(C2)(CCCC3(OC)C)C)C(C[NH2+]CCC=2CCCCC=2)C1=O |
| InChI: | InChI=1/C24H39NO4/c1-22-11-7-12-23(2,28-3)24(22,27)14-18-19(21(26)29-20(18)15-22)16-25-13-10-17-8-5-4-6-9-17/h8,18-20,25,27H,4-7,9-16H2,1-3H3/p+1/t18-,19-,20+,22-,23-,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=83.2526 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.587 g/mol | logS: -3.5422 | SlogP: 2.7183 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.068001 | Sterimol/B1: 2.21642 | Sterimol/B2: 3.53768 | Sterimol/B3: 4.44978 | |||
| Sterimol/B4: 7.47473 | Sterimol/L: 19.3097 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.203 | Positive charged surface: 550.694 | Negative charged surface: 140.51 | Volume: 423.625 | |||
| Hydrophobic surface: 548.815 | Hydrophilic surface: 142.388 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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