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| SMILES: | O=C(NC(C)(C)C)C1CCC2C3C(CCC12C)c1c(cc(cc1)C(=O)[O-])CC3 |
| InChI: | InChI=1/C24H33NO3/c1-23(2,3)25-21(26)20-10-9-19-18-8-5-14-13-15(22(27)28)6-7-16(14)17(18)11-12-24(19,20)4/h6-7,13,17-20H,5,8-12H2,1-4H3,(H,25,26)(H,27,28)/p-1/t17-,18-,19+,20-,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=86.5163 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.524 g/mol | logS: -7.17721 | SlogP: 3.43707 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0504478 | Sterimol/B1: 1.97909 | Sterimol/B2: 4.06139 | Sterimol/B3: 4.86785 | |||
| Sterimol/B4: 4.91011 | Sterimol/L: 19.8278 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.505 | Positive charged surface: 427.39 | Negative charged surface: 220.115 | Volume: 392.5 | |||
| Hydrophobic surface: 480.847 | Hydrophilic surface: 166.658 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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