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| SMILES: | O=C(N1Cc2c(cccc2)C(CC1(C)C)(C)C)C1CCCCC1C(=O)[O-] |
| InChI: | InChI=1/C22H31NO3/c1-21(2)14-22(3,4)23(13-15-9-5-8-12-18(15)21)19(24)16-10-6-7-11-17(16)20(25)26/h5,8-9,12,16-17H,6-7,10-11,13-14H2,1-4H3,(H,25,26)/p-1/t16-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=84.8908 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.486 g/mol | logS: -4.84759 | SlogP: 3.2978 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.170047 | Sterimol/B1: 3.5982 | Sterimol/B2: 4.39751 | Sterimol/B3: 4.91225 | |||
| Sterimol/B4: 6.98411 | Sterimol/L: 13.9176 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 569.05 | Positive charged surface: 384.76 | Negative charged surface: 184.289 | Volume: 367.5 | |||
| Hydrophobic surface: 440.804 | Hydrophilic surface: 128.246 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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