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| SMILES: | Oc1cc2CCC3C4CCC(C([NH3+])C)C4(CCC3c2cc1)C |
| InChI: | InChI=1/C20H29NO/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11-12,16-19,22H,3,5,7-10,21H2,1-2H3/p+1/t12-,16-,17-,18-,19-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=88.7515 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 300.466 g/mol | logS: -5.74524 | SlogP: 3.49487 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0854911 | Sterimol/B1: 2.35499 | Sterimol/B2: 4.31121 | Sterimol/B3: 4.46639 | |||
| Sterimol/B4: 4.96271 | Sterimol/L: 16.2148 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 530.131 | Positive charged surface: 400.351 | Negative charged surface: 129.78 | Volume: 323.25 | |||
| Hydrophobic surface: 402.907 | Hydrophilic surface: 127.224 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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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