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| SMILES: | O=C(NCC1(C2CCc3c(ccc(c3)C(C)C)C2(CCC1)C)C)\C=C\C(=O)[O-] |
| InChI: | InChI=1/C24H33NO3/c1-16(2)17-6-8-19-18(14-17)7-9-20-23(3,12-5-13-24(19,20)4)15-25-21(26)10-11-22(27)28/h6,8,10-11,14,16,20H,5,7,9,12-13,15H2,1-4H3,(H,25,26)(H,27,28)/p-1/b11-10+/t20-,23-,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=69.0484 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.524 g/mol | logS: -7.3102 | SlogP: 3.24257 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0778581 | Sterimol/B1: 2.10118 | Sterimol/B2: 2.72855 | Sterimol/B3: 5.69155 | |||
| Sterimol/B4: 6.49293 | Sterimol/L: 21.1011 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.49 | Positive charged surface: 423.55 | Negative charged surface: 245.94 | Volume: 401.375 | |||
| Hydrophobic surface: 451.766 | Hydrophilic surface: 217.724 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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