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| SMILES: | O(C)c1cc2c(cc1OC)CCN(C(=O)C1CCCCC1C(=O)[O-])C2c1ccccc1 |
| InChI: | InChI=1/C25H29NO5/c1-30-21-14-17-12-13-26(24(27)18-10-6-7-11-19(18)25(28)29)23(16-8-4-3-5-9-16)20(17)15-22(21)31-2/h3-5,8-9,14-15,18-19,23H,6-7,10-13H2,1-2H3,(H,28,29)/p-1/t18-,19+,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=89.7058 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.501 g/mol | logS: -4.82962 | SlogP: 2.82967 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.158205 | Sterimol/B1: 2.37723 | Sterimol/B2: 3.22102 | Sterimol/B3: 5.53435 | |||
| Sterimol/B4: 10.1425 | Sterimol/L: 16.2189 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 677.53 | Positive charged surface: 492.253 | Negative charged surface: 185.278 | Volume: 412.125 | |||
| Hydrophobic surface: 587.899 | Hydrophilic surface: 89.631 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | 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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