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| SMILES: | O1C(C2CC(CC=C2C)C1(C)C)c1ccc(OCC(O)C[NH+]2CCCCC2)cc1 |
| InChI: | InChI=1/C25H37NO3/c1-18-7-10-20-15-23(18)24(29-25(20,2)3)19-8-11-22(12-9-19)28-17-21(27)16-26-13-5-4-6-14-26/h7-9,11-12,20-21,23-24,27H,4-6,10,13-17H2,1-3H3/p+1/t20-,21-,23-,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=89.5649 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.583 g/mol | logS: -3.68139 | SlogP: 3.413 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0455686 | Sterimol/B1: 2.28574 | Sterimol/B2: 3.32213 | Sterimol/B3: 4.67928 | |||
| Sterimol/B4: 7.85677 | Sterimol/L: 21.1409 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 720.823 | Positive charged surface: 558.824 | Negative charged surface: 161.999 | Volume: 427.625 | |||
| Hydrophobic surface: 622.374 | Hydrophilic surface: 98.449 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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