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| SMILES: | OC12CC(O)CCC1(C1C(C3CCC(=O)C3(CC1)C)CC2[NH+]1CC1)C |
| InChI: | InChI=1/C21H33NO3/c1-19-7-6-16-14(15(19)3-4-18(19)24)11-17(22-9-10-22)21(25)12-13(23)5-8-20(16,21)2/h13-17,23,25H,3-12H2,1-2H3/p+1/t13-,14+,15-,16+,17-,19-,20+,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=136.451 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.507 g/mol | logS: -2.20761 | SlogP: 0.951 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.172618 | Sterimol/B1: 2.17247 | Sterimol/B2: 4.77353 | Sterimol/B3: 5.32694 | |||
| Sterimol/B4: 6.26758 | Sterimol/L: 14.4418 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 550.69 | Positive charged surface: 430.869 | Negative charged surface: 119.821 | Volume: 353 | |||
| Hydrophobic surface: 414.782 | Hydrophilic surface: 135.908 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 8 | ||||||
| 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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