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| SMILES: | O(C(=O)CCC(=O)[O-])C1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C #N |
| InChI: | InChI=1/C24H31NO5/c1-22-10-7-16(26)13-15(22)3-4-17-18(22)8-11-23(2)19(17)9-12-24(23,14-25)30-21(29)6-5-20(27)28/h13,17-19H,3-12H2,1-2H3,(H,27,28)/p-1/t17-,18-,19-,22+,23-,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=87.5552 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.506 g/mol | logS: -5.47228 | SlogP: 2.85398 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.112353 | Sterimol/B1: 3.78151 | Sterimol/B2: 4.33772 | Sterimol/B3: 5.48869 | |||
| Sterimol/B4: 5.68535 | Sterimol/L: 18.7075 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.476 | Positive charged surface: 388.63 | Negative charged surface: 257.845 | Volume: 400.25 | |||
| Hydrophobic surface: 400.973 | Hydrophilic surface: 245.503 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| 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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