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| SMILES: | O1C2C(C(C[NH2+]CCCCC)C1=O)C(O)C1(C(C2)=CCCC1C)C |
| InChI: | InChI=1/C20H33NO3/c1-4-5-6-10-21-12-15-17-16(24-19(15)23)11-14-9-7-8-13(2)20(14,3)18(17)22/h9,13,15-18,21-22H,4-8,10-12H2,1-3H3/p+1/t13-,15+,16+,17-,18-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=39.1853 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.496 g/mol | logS: -3.16063 | SlogP: 2.025 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0695873 | Sterimol/B1: 3.49833 | Sterimol/B2: 4.00482 | Sterimol/B3: 4.76868 | |||
| Sterimol/B4: 5.81206 | Sterimol/L: 19.0175 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 617.923 | Positive charged surface: 475.574 | Negative charged surface: 142.349 | Volume: 355.75 | |||
| Hydrophobic surface: 458.657 | Hydrophilic surface: 159.266 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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